Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

Abstract

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

36 pages, 5 figures, resubmitted to J.Phys.: Condens. Matter

Topics & keywords

References in corpus (40)

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• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Maximally-localized Wannier functions for entangled energy bands
• A real-space grid implementation of the Projector Augmented Wave method
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• Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
• String Method for the Study of Rare Events
• Thermal Contraction and Disordering of the Al(110) Surface
• Yambo: an \textit{ab initio} tool for excited state calculations
• A First-Principles Approach to Insulators in Finite Electric Fields
• Spectral and Fermi surface properties from Wannier interpolation
• Ensemble density-functional theory for ab-initio molecular dynamics of metals and finite-temperature insulators
• First principles calculation of vibrational Raman spectra in large systems: signature of small rings in crystalline SiO2
• Maximally-localized Wannier functions for disordered systems: application to amorphous silicon
• X-ray Absorption Near-Edge Structure calculations with pseudopotentials. Application to K-edge in diamond and alpha-quartz
• Ab-initio theory of NMR chemical shifts in solids and liquids
• Ab-initio transport properties of nanostructures from maximally-localized Wannier functions
• Turbo charging time-dependent density-functional theory with Lanczos chains
• Band Structure and Quantum Conductance of Nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes
• Ballistic conductance of magnetic Co and Ni nanowires with ultrasoft pseudo-potentials
• Acceleration Schemes for Ab-Initio Molecular Dynamics and Electronic Structure Calculations
• First principles theory of the EPR g-tensor in solids: defects in quartz
• Reconstructing the Density of States by History-Dependent Metadynamics
• Electrostatics in Periodic Boundary Conditions and Real-space Corrections
• Efficient and accurate calculation of exact exchange and RPA correlation energies in the Adiabatic-Connection Fluctuation-Dissipation theory
• Magnons in real materials from density-functional theory
• Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials
• A unified electrostatic and cavitation model for first-principles molecular dynamics in solution
• Finite-size correction in many-body electronic structure calculations
• Density functional theory description of hole-trapping in SiO${}_2$: a successful self-interaction-corrected approach
• Magnetic susceptibility of insulators from first principles
• First-principle molecular dynamics with ultrasoft pseudopotentials: parallel implementation and application to extended bio-inorganic system
• Realistic, quantitative descriptions of electron-transfer reactions: diabatic free-energy surfaces from first-principles molecular dynamics
• Nonlocal pseudopotentials and magnetic fields
• Electric fields with ultrasoft pseudo-potentials: applications to benzene and anthracene
• High-order density-matrix perturbation theory
• Van der Waals Coefficients of Atoms and Molecules from a Simple Approximation for the Polarizability

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• RESPACK: An ab initio tool for derivation of effective low-energy model of material
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• When Band Convergence is Not Beneficial for Thermoelectrics
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• Calculated phonon spectra of paramagnetic iron at the alpha-gamma phase transition
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• Verification of first-principles codes: comparison of total energies, phonon frequencies, electron-phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo
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• doped: Python toolkit for robust and repeatable charged defect supercell calculations
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• Charge Transport in Organic Molecular Semiconductors from First Principles: The Band-Like Hole Mobility in Naphthalene Crystal
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• Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of Ca${}_2$CuO${}_3$
• Out- versus in-plane magnetic anisotropy of free Fe and Co nanocrystals: tight-binding and first-principles studies
• In-plane anisotropic optical and mechanical properties of two-dimensional MoO${}_3$
• Prediction of phonon-mediated high temperature superconductivity in stoichiometric Li${}_2$B${}_3$C
• New ultrahigh pressure phases of H2O ice predicted using an adaptive genetic algorithm
• Anharmonic suppression of Charge density wave in 2H-NbS${}_2$
• Finite-temperature orbital-free DFT molecular dynamics: coupling Profess and Quantum Espresso
• Many-body dispersion effects in the binding of adsorbates on metal surfaces
• Quantitative analysis of nonadiabatic effects in dense H${}_3$S and PH${}_3$ superconductors
• Impact of strain on the excitonic linewidth in transition metal dichalcogenides
• Conductivity-Like Gilbert Damping due to Intraband Scattering in Epitaxial Iron
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• Tuning Chemical Precompression: Theoretical Design and Crystal Chemistry of Novel Hydrides in the Quest for Warm and Light Superconductivity at Ambient Pressures
• First-principles Engineering of Charged Defects for Two-dimensional Quantum Technologies
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• Recognizing molecular patterns by machine learning: an agnostic structural definition of the hydrogen bond
• Development of Density-Functional Theory for Plasmon-Assisted Superconducting State: Application to Lithium Under High Pressures
• Ephemeral data derived potentials for random structure search
• Simple concentration-dependent pair interaction model for large-scale simulations of Fe-Cr alloys
• Deterministic and non-volatile switching of all-van der Waals spin-orbit torque system above room temperature without external magnetic fields
• Competing charge-density wave instabilities in the kagome metal ScV${}_6$Sn${}_6$
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• Multi-component Transparent Conducting Oxides: Progress in Materials Modelling
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• Where Does the Density Localize? Convergent Behavior for Global Hybrids, Range Separation, and DFT+U
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• Designing High-Tc Superconductors with BCS-inspired Screening, Density Functional Theory and Deep-learning
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• Fate of density functional theory in high-pressure solid hydrogen
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• turboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory
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• An anisotropic local modification of crystal field levels in Pr-based pyrochlores: a muon-induced effect modelled using density functional theory
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• Anharmonic electron-phonon coupling in ultrasoft and locally disordered perovskites
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• Theory of phonon-assisted luminescence in solids: application to hexagonal boron nitride
• Mechanisms of electron-phonon coupling unraveled in momentum and time: The case of soft-phonons in TiSe${}_2$
• Fast and accurate quantum molecular dynamics of dense plasmas across temperature regimes
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• Optical absorption and conductivity in quasi-two-dimensional crystals from first principles: Application to graphene
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• Direct Evidence for the 'All-in/All-out' Magnetic Structure in the Pyrochlore Iridates from $\mu$SR
• Ab-initio NEGF Perspective of Ultra-Scaled CMOS: From 2D-material Fundamentals to Novel Dynamically-Doped Transistors
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• Electronic and magnetic properties of the monolayer RuCl${}_3$: A first-principles and Monte Carlo study
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• Predicting electronic structures at any length scale with machine learning
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• Predicting charge transport in the presence of polarons: The beyond-quasiparticle regime in SrTiO${}_3$
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• A fundamental mechanism for carbon-film lubricity identified by means of ab initio molecular dynamics
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• On-Surface Hydrogen-Induced Covalent Coupling of Polycyclic Aromatic Hydrocarbons via a Superhydrogenated Intermediate
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• Computing the Self-Consistent Field in Kohn-Sham Density Functional Theory
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• Towards an integrated modeling of the plasma-solid interface
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• Thermoelectric Band Engineering: The Role of Carrier Scattering
• Coherent and Incoherent Structural Dynamics in Laser-Excited Antimony
• Theoretical and experimental evidence of a site-selective Mott transition in Fe2O3 under pressure
• Spin texture on the Fermi surface of tensile strained HgTe
• High-Pressure Synthesis of Seven Lanthanum Hydrides with a Significant Variability of Hydrogen Content
• {\it Ab initio} ${}^{27}Al$ NMR chemical shifts and quadrupolar parameters for $A{l}_2{O}_3$ phases and their precursors
• Charge-density-wave phase, mottness and ferromagnetism in monolayer $1T$-NbSe${}_2$
• Electronic structure and magnetic properties of few-layer Cr${}_2$Ge${}_2$Te${}_6$: the key role of nonlocal electron-electron interaction effects
• Quantum Monte Carlo Study of High Pressure Solid Molecular Hydrogen
• Relativistic effects and fully spin-polarized Fermi surface at the Tl/Si(111) surface
• Direct Detection of Bound States of Asymmetric Dark Matter
• Preferential out-of-plane conduction and quasi-one-dimensional electronic states in layered 1T-TaS2
• Half Excitonic Insulator: A Single-Spin Bose-Einstein Condensate
• Inexpensive modelling of quantum dynamics using path integral generalized Langevin equation thermostats
• Quasi-harmonic temperature dependent elastic constants: applications to silicon, aluminum, and silver
• Optical Properties of Organometallic Perovskite: An ab initio Study using Relativistic GW Correction and Bethe-Salpeter Equation
• Deviations from piecewise linearity in the solid-state limit with approximate density functionals
• Ultra Low Specific Contact Resistivity in Metal-Graphene Junctions via Atomic Orbital Engineering
• Fermion-boson many-body interplay in a frustrated kagome paramagnet
• Experimental evidence of thermal fluctuations on the X-ray absorption near-edge structure at the aluminum K-edge
• First-principles study on the superconductivity of N-doped fcc-LuH3
• Writing and deleting skyrmions with electric fields in a multiferroic heterostructure
• The AFLOW Library of Crystallographic Prototypes: Part 3
• Automated construction of symmetrized Wannier-like tight-binding models from ab initio calculations
• Transistor concepts based on lateral heterostructures of metallic and semiconducting phases of MoS${}_2$
• Many-particle effects in adsorbed magnetic atoms with easy-axis anisotropy: the case of Fe on CuN/Cu(100) surface
• Orbital symmetry and the optical response of single-layer monochalcogenides
• Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representation
• Strain and electric-field control of spin-spin interactions in monolayer CrI${}_3$
• Crossover from Boltzmann to Wigner thermal transport in thermoelectric skutterudites
• Boltzmann Transport in Nanostructures as a Friction Effect
• Predicted superconductivity and superionic state in the electride Li${}_5$N under high pressure
• Benchmarking the performance of Density Functional Theory and Point Charge Force Fields in their Description of sI Methane Hydrate against Diffusion Monte Carlo
• Electronic and magnetic properties of superlattices of graphene/graphane nanoribbons with different edge hydrogenation
• Gate-controlled Magnetotransport and Electrostatic Modulation of Magnetism in 2D magnetic semiconductor CrPS${}_4$
• Realizing intrinsic excitonic insulator by decoupling exciton binding energy from the minimum band gap
• Thermal Expansion in Insulating Solids From First Principles
• How strongly do hydrogen and water molecules stick to carbon nanomaterials?
• Operando imaging of all-electric spin texture manipulation in ferroelectric and multiferroic Rashba semiconductors
• Modeling lithium-ion solid-state electrolytes with a pinball model
• Anomalous Dirac Plasmons in 1D Topological Electrides
• Projector self-consistent DFT+U using non-orthogonal generalized Wannier functions
• Neutron spin resonance in a quasi-two-dimensional iron-based superconductor
• Band gap engineering of PtSe2
• Nanoscale Dielectric Capacitors Composed of Graphene and Boron Nitride Layers: A First Principles Study of High-Capacitance at Nanoscale
• Anharmonicity in Raman-active phonon modes in atomically thin MoS${}_2$
• Magnetoelectric multipoles in metals
• Thickness and strain effects on the thermoelectric transport in nanostructured Bi2Se3
• Ab Initio Electron-Phonon Interactions Using Atomic Orbital Wavefunctions
• The impact of edges and dopants on the work function of graphene nanostructures. The way to high electronic emission from pure carbon medium
• High-throughput first principles search for new ferroelectrics
• Quantum thermal transport in stanene
• Quantum interference effects in resonant Raman spectroscopy of single- and triple-layer MoTe${}_2$ from first principles
• New crystal structure prediction of fully hydrogenated borophene by first principles calculations
• Excitons and optical spectra of phosphorene nanoribbons
• Spin-orbit coupling and spin relaxation in phosphorene: Intrinsic versus extrinsic effects
• Charge density waves and phonon-electron coupling in ZrTe${}_3$ investigated by Raman spectroscopy and first-principles calculations
• Automated construction of maximally localized Wannier functions: Optimized projection functions method
• Strong coupling superconductivity in trilayer film LiB${}_2$C${}_2$
• Van Hove singularity and ferromagnetic instability in phosphorene
• Record High Tc Element Superconductivity Achieved In Titanium
• Large scale GW-BSE calculations with N3 scaling: excitonic effects in dye sensitised solar cells
• Strain enhanced superconductivity of Mo$X_2$ ($X$=S or Se) bilayers with Na intercalation
• Accurate electronic properties and intercalation voltages of olivine-type Li-ion cathode materials from extended Hubbard functionals
• Quantum mechanical modeling of anharmonic phonon-phonon scattering in nanostructures
• En route to high Tc superconductivity via Rb substitution of guest metal atoms in SrB3C3 clathrate
• Interplay between phonons and anisotropic elasticity drives negative thermal expansion in PbTiO${}_3$
• Thermoelastic properties of $\alpha$-iron from first-principles
• Thermal Transport Across Metal Silicide-Silicon Interfaces: An Experimental Comparison between Epitaxial and Non-epitaxial Interfaces
• Magneto-transport phenomena in p-doped diamond from first principles
• Electronic structure of superconducting nickelates probed by resonant photoemission spectroscopy
• Possible routes for synthesis of new boron-rich Fe-B and Fe(1-x)Cr(x)B4 compounds
• Long-range electrostatic contribution to the electron-phonon couplings and mobilities of two-dimensional and bulk materials
• Multiband Nature of the Room-Temperature Superconductivity in Compressed LaH${}_{10}$
• Van der Waals interactions in the ground state of Mg(BH4)2 from density functional theory
• Resonant hot charge-transfer excitations in fullerene-porphyrin complexes: a many-body Bethe-Salpeter study
• Giant Piezospintronic Effect in a Noncollinear Antiferromagnetic Metal
• On the combined use of GW approximation and cumulant expansion in the calculations of quasiparticle spectra: The paradigm of Si valence bands
• Ultrathin SnTe films as a route towards all-in-one spintronics devices
• On the Calculation of Lorenz Numbers for Complex Thermoelectric Materials
• Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds
• The Stability, Energetics, and Magnetic States of Cobalt Adatoms on Graphene
• Evidence for chiral superconductivity on a silicon surface
• Solar reflection of light dark matter with heavy mediators
• Electric Field Tunable Topological Phases in Graphene Nanoribbons
• Prediction of intrinsic ferroelectricity and large piezoelectricity in monolayer arsenic chalcogenides
• Weak ferroelectric charge transfer in layer-asymmetric bilayers of 2D semiconductors
• Direct calculation of the linear thermal expansion coefficients of MoS2 via symmetry-preserving deformations
• Spin-photon entanglement interfaces in silicon carbide defect centers
• Electron-nuclear coherent coupling and nuclear spin readout through optically polarized VB- spin states in hBN
• Induced magnetism in transition metal intercalated graphitic systems
• Detuning the Honeycomb of $\alpha$-RuCl${}_3$: Pressure-Dependent Optical Studies Reveal Broken Symmetry
• Phonon, Two-Magnon and Electronic Raman Scattering of Fe1+yTe1-xSex
• Raman Linewidth Contributions from Four-Phonon and Electron-Phonon Interactions in Graphene
• Fully Self-Consistent Finite-Temperature $GW$ in Gaussian Bloch Orbitals for Solids
• Electronic bandstructure and van der Waals coupling of ReSe2 revealed by high-resolution angle-resolved photoemission spectroscopy
• Relaxation and darkening of excitonic complexes in electrostatically-doped monolayer semiconductors: Roles of exciton-electron and trion-electron interactions
• Dynamical mean-field approach to materials with strong electronic correlations
• Twist- and gate-tunable proximity spin-orbit coupling, spin relaxation anisotropy, and charge-to-spin conversion in heterostructures of graphene and transition-metal dichalcogenides
• Gated Tuned Superconductivity and Phonon Softening in Mono- and Bilayer MoS${}_2$
• Controlling the helicity of magnetic skyrmions in a $\beta$-Mn-type high-temperature chiral magnet
• A DFT Investigation of the Electronic and Optical Properties of Pentadiamond
• Non-adiabatic Kohn Anomaly in Heavily Boron-doped Diamond
• Design of $n$- and $p$-type oxide thermoelectrics in LaNiO${}_3$/SrTiO${}_3(001)$ superlattices exploiting interface polarity
• Coupled Electron-Ion Monte Carlo simulation of hydrogen molecular crystals
• Modeling electronic, mechanical, optical and thermal properties of graphene-like BC${}_6$N materials: Role of prominent BN-bonds
• Observation of surface Fermi arcs in altermagnetic Weyl semimetal CrSb
• Enhancement of DFT-calculations at Petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car-Parrinello calculations
• LaTiOxNy thin film model systems for photocatalytic water splitting: physicochemical evolution of the solid-liquid interface and the role of the crystallographic orientation
• Synthesis, Characterization, and Modeling of Naphthyl-Terminated sp Carbon Chains: Dinaphthylpolyynes
• Effect of vibrations on the pre-edge features of x-ray absorption spectra
• Pressure-dependent optical investigations of $\alpha$-(BEDT-TTF)${}_2$I${}_3$: tuning charge order and narrow gap towards a Dirac semimetal
• Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
• Understanding and exploiting interfacial interactions between phosphonic acid functional groups and co-evaporated perovskites
• Anisotropic Infrared Response of Vanadium Dioxide Microcrystals
• Competition between the electronic and phonon-mediated scattering channels in the out-of-equilibrium carrier dynamics of semiconductors: an ab-initio approach
• Proximity effects in Graphene and Ferromagnetic CrBr3 van der Waals Heterostructure
• Raman spectroscopy of alpha-FeOOH (goethite) near antiferromagnetic to paramagnetic phase transition
• Breakdown of the Chiral Anomaly in Weyl Semimetals in a Strong Magnetic Field
• Thermal conductivity and Lorenz ratio of metals at intermediate temperature: a first-principles analysis
• SpaceGroupIrep: A package for irreducible representations of space group
• Benchmarking Hydrogen-Helium Mixtures with QMC: Energetics, Pressures, and Forces
• Periodic Subsystem Density-Functional Theory
• Strain-engineering the topological type-II Dirac semimetal NiTe${}_2$
• Superconductivity in the metastable 1T' and 1T''' phases of MoS${}_2$ crystals
• ComDMFT: a Massively Parallel Computer Package for the Electronic Structure of Correlated-Electron Systems
• Charge density wave instability and pressure-induced superconductivity in bulk 1T-NbS2
• Effects of bonded and non-bonded B/N codoping of graphene on its stability,\break interaction energy, electronic structure, and power factor
• Phoebe: a High-Performance Framework for Solving Phonon and Electron Boltzmann Transport Equations
• New ground states of fluorinated and oxidized phosphorene: structural and electronic properties
• Prediction of above $20$ K superconductivity of blue phosphorus bilayer with metal intercalations
• Magnetic polaron and antiferro-ferromagnetic transition in doped bilayer CrI${}_3$
• Manipulating Mn--Mg${}_k$ cation complexes to control the charge- and spin-state of Mn in GaN
• Electron energy-loss and inelastic X-ray scattering cross sections from time-dependent density-functional perturbation theory
• As-Li electrides under high pressure: superconductivity, plastic, and superionic states
• Exfoliation energy, quasi-particle bandstructure, and excitonic properties of selenium and tellurium atomic chains
• Subpicosecond metamagnetic phase transition driven by non-equilibrium electron dynamics
• Exciton Energy Spectra in Two-Dimensional Graphene Derivatives
• Record-high-Tc elemental superconductivity in scandium
• First-principles Calculation of Atomic Forces and Structural Distortions in Strongly Correlated Materials
• Spin-dependent transport in a multiferroic tunnel junction: Theory for Co/PbTiO${}_3$/Co
• Non equilibrium optical properties in semiconductors from first--principles: a combined theoretical and experimental study of bulk silicon
• New Ternary Superconducting Compound LaRu2As2: Physical Properties from DFT Calculations
• Advanced DFT-NEGF transport techniques for novel 2D-material and device exploration including HfS2/WSe2 van-der-Waals Heterojunction TFET and WTe2/WS2 metal/semiconductor contact
• Excitonic polarons and self-trapped excitons from first-principles exciton-phonon couplings
• Theory of electronic and spin-orbit proximity effects in graphene on Cu(111)
• Electronic properties of molecular solids: the peculiar case of solid Picene
• Topological quantisation and gauge invariance of charge transport in liquid insulators
• First-principles study of pyroelectricity in GaN and ZnO
• Electron Thermalization and Relaxation in Laser-Heated Nickel by Few-Femtosecond Core-Level Transient Absorption Spectroscopy
• Prediction of high-Tc superconductivity in ternary actinium beryllium hydrides at low pressure
• Electron-phonon interaction and transport properties of metallic bulk and monolayer transition metal dichalcogenide TaS${}_2$
• Dopant-induced plasmon decay in graphene
• Tunneling Spectroscopy of Atomically-Thin Al2O3 Films for Tunnel Junctions
• $\rho$-CP: Open Source Dislocation Density Based Crystal Plasticity Framework for Simulating Temperature- and Strain Rate-Dependent Deformation
• Ab initio calculation of spin fluctuation spectra using time dependent density functional perturbation theory, planewaves, and pseudopotentials
• Structure of a Water Monolayer on the Anatase TiO${}_2$(101) Surface
• Geometrical frustration in the spin liquid beta'-Me3EtSb[Pd(dmit)2]2 and the valence bond solid Me3EtP[Pd(dmit)2]2
• Hydrogen Bond Symmetrization in Glycinium Oxalate under Pressure
• Reversible, Opto-Mechanically Induced Spin-Switching in a Nanoribbon-Spiropyran Hybrid Material
• Altering the reactivity of pristine, N- and P-doped graphene by strain engineering: a DFT view on energy related aspects
• Thermodynamics and superconductivity of S${}_x$Se${}_{1-x}$H${}_3$
• Ab initio Study of Cross-Interface Electron-Phonon Couplings in FeSe Thin Films on SrTiO${}_3$ and BaTiO${}_3$
• Donor and Acceptor Levels in Semiconducting Transition Metal Dichalcogenides
• Next-to-Leading Order Ab Initio Electron-Phonon Scattering
• Direct growth of low-doped graphene on Ge/Si(001) surfaces
• $k\cdot p$ theory for phosphorene: Effective g-factors, Landau levels, and excitons
• Ternary Semiconductors NiZrSn and CoZrBi with half-Heusler structure: a first-principles study
• van der Waals-corrected Density Functional Theory simulation of adsorption processes on transition-metal surfaces: Xe and graphene on Ni(111)
• Hybrid k$\cdot$p tight-binding model for subbands and infrared intersubband optics in few-layer films of transition-metal dichalcogenides: MoS${}_2$, MoSe${}_2$, WS${}_2$ and WSe${}_2$
• A realistic dimension-independent approach for charged defect calculations in semiconductors
• Giant spin Hall Effect in two-dimensional monochalcogenides
• Three-dimensional electronic structure in ferromagnetic ${\text{Fe}}_3{\text{Sn}}_2$ with breathing kagome bilayers
• Strain-engineered inverse charge-funnelling in layered semiconductors
• Hydrogen supersaturated layers in H/D plasma-loaded tungsten: A global model based on thermodynamics, kinetics and density functional theory data
• Single nuclear spin detection and control in a van der Waals material
• Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules
• Vibronic response of a spin-1/2 state from a carbon impurity in two-dimensional WS${}_2$
• Structure, Stability and Superconductivity of N-doped Lutetium Hydrides at kbar Pressures
• Posner molecules: From atomic structure to nuclear spins
• Two-dimensional analysis of the double-resonant 2D Raman mode in bilayer graphene
• Superconductivity in CaBi${}_2$
• aflow++: a C++ framework for autonomous materials design
• Pump driven normal-to-excitonic insulator transition: Josephson oscillations and signatures of BEC-BCS crossover in time-resolved ARPES
• Stable solid molecular hydrogen above 900K from a machine-learned potential trained with diffusion Quantum Monte Carlo
• Spin-defect characteristics of single sulfur vacancies in monolayer ${\text{MoS}}_2$
• Higgs-mode resonance in third harmonic generation in NbN superconductors: multiband electron-phonon coupling, impurity scattering, and polarization-angle dependence
• Evidence for dominant phonon-electron scattering in Weyl semimetal WP${}_2$
• First-principles study of ternary graphite compounds cointercalated with alkali atoms (Li, Na, and K) and alkylamines towards alkali ion battery applications
• Correlation energy within exact-exchange ACFD theory: systematic development and simple approximations
• Density functional plus dynamical mean field theory of the metal-insulator transition in early transition metal oxides
• First-Principles Calculations of Exciton Radiative Lifetimes in Monolayer Graphitic Carbon Nitride Nanosheets: Implications for Photocatalysis
• Observation of flat $\Gamma$ moiré bands in twisted bilayer WSe${}_2$
• Ultrafast Hot Phonon Dynamics in MgB${}_2$ Driven by Anisotropic Electron-Phonon Coupling
• Screening nature of the van der Waals density functional method: A review and analysis of the many-body physics foundation
• Long-range current-induced spin accumulation in chiral crystals
• Floquet engineering of multi-orbital Mott insulators: applications to orthorhombic titanates
• First principles search for $n$-type oxide, nitride, and sulfide thermoelectrics
• Three-dimensional energy gap and origin of charge-density wave in kagome superconductor KV3Sb5
• Adsorption of Sugars on Al- and Ga-doped Boron Nitride Surfaces: A Computational Study
• Two-dimensional metals for piezotronics devices based on Berry curvature dipole
• Electronic Instability in a Zero-Gap Semiconductor: the Charge-Density Wave in (TaSe4)2I
• Mechanical properties of carbynes investigated by ab initio total-energy calculations
• Spinorial formulation of the GW-BSE equations and spin properties of excitons in 2D Transition Metal Dichalcogenides
• Chen's derivative rule revisited: Role of tip-orbital interference in STM
• Exciton-Phonon Coupling and Band-Gap Renormalization in Monolayer WSe${}_2$
• Raman anomalies as signatures of pressure induced electronic topological and structural transitions in black phosphorus: Experiments and Theory
• Atomistic analysis of Li migration in ${\text{Li}}_{1+x}{\text{Al}}_x{\text{Ti}}_{2-x}{(\text{P}{\text{O}}_4)}_3$ (LATP) solid electrolytes
• Superconductivity emerging from a stripe charge order in IrTe2 nanoflakes
• Isotopic study of Raman active phonon modes in $\beta$-Ga${}_2$O${}_3$
• Auger recombination of dark excitons in $\mathrm{W}{\mathrm{S}}_2$ and $\mathrm{WS}{\mathrm{e}}_2$ monolayers
• Elasticity of Diamond at High Pressures and Temperatures
• Two-dimensional topological superconductivity candidate in van der Waals layered material
• A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: improving reproducibility and reducing the trial-wave-function bias
• Electron-phonon coupling superconductivity in 2D orthorhombic MB6 (M=Mg, Ca) and hexagonal MB6 (M=Mg, Ca, Sc, Ti, Sr, Y)
• Stability and superconductivity of Ca-B phases at ambient and high pressure
• Dielectric Screening by 2D Substrates
• Beyond the random phase approximation with a local exchange vertex
• Adsorption of Hydrogen in Graphene without Band Gap Opening at the Dirac Point
• Temperature evolution of infrared- and Raman-active phonons in graphite
• High-temperature magnetostructural transition in van der Waals-layered a-MoCl3
• Anomalous Hall effect in non-collinear antiferromagnetic antiperovskite Mn${}_3$Ni${}_{1-x}$Cu${}_x$N
• Absence of phonon-mediated superconductivity in La${}_3$Ni${}_2$O${}_7$ under pressure
• Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment
• ElecTra Code: Full-Band Electronic Transport Properties of Materials
• Observation of phonon Poiseuille flow in isotopically-purified graphite ribbons
• Heisenberg's uncertainty principle in the PTOLEMY project: a theory update
• Role of surface functional groups to superconductivity in Nb${}_2$C-MXene: Experiments and density functional theory calculations
• Scalable Molecular GW Calculations: Valence and Core Spectra
• Misfit layer compounds: a platform for heavily-doped two-dimensional transition metal dichalcogenides
• First-principles modeling of plasmons in aluminum under ambient and extreme conditions
• Magnetoelastic coupling and effects of uniaxial strain in $\alpha$-RuCl${}_3$ from first principles
• Efficient Ab Initio Calculations of Electron-Defect Scattering and Defect-Limited Carrier Mobility
• Ferromagnetic and Antiferromagnetic Coupling of Spin Molecular Interfaces with High Thermal Stability
• Disentangling lattice and electronic contributions to the metal-insulator transition from bulk vs. layer confined RNiO${}_3$
• Rashba-Dresselhaus Effect in Inorganic/Organic Lead Iodide Perovskite Interfaces
• Cyclic Density Functional Theory : A route to the first principles simulation of bending in nanostructures
• Understanding and Control of Bipolar Doping in Copper Nitride
• Correlation-driven topological Fermi surface transition in FeSe
• Kondo conductance across the smallest spin 1/2 radical molecule
• Magnetic Moments of Chromium-Doped Gold Clusters: The Anderson Impurity Model in Finite Systems
• Electronic Structure of KFe${}_2$Se${}_2$ from First Principles Calculations
• Atomic structure and mechanical properties of carbyne
• Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions
• Electronic Structure, Transport and Phonons of SrAg$Ch$F ($Ch$=S, Se, Te): Bulk Superlattice Thermoelectrics
• Ambient pressure Dirac electron system in quasi-two-dimensional molecular conductor $\alpha$-(BETS)${}_2$I${}_3$
• Superconductivity of novel tin hydrides (Sn${}_n$H${}_m$) under pressure
• Revisiting PbTe to identify how thermal conductivity is really limited
• DFT analysis and FDTD simulation of CH3NH3PbI3-xClx mixed halide perovskite solar cells: role of halide mixing and light trapping technique
• Density Functional Theory Study Of Hypothetical PbTiO3-Based Oxysulfides
• Distinct evolutions of Weyl fermion quasiparticles and Fermi arcs with bulk band topology in Weyl semimetals
• Solubility in Zr-Nb alloys from first-principles
• Frustration-induced nanometre-scale inhomogeneity in a triangular antiferromagnet
• Distinct metallization and atomization transitions in dense liquid hydrogen
• First order pyramidal slip of 1/3 <1-210> screw dislocations in zirconium
• Simulating the electronic structure of spin defects on quantum computers
• First-principles study on the double-dome superconductivities in kagome material CsV${}_3$Sb${}_5$ under pressure
• Towards colloidal spintronics through Rashba spin-orbit interaction in lead sulphide nanosheets
• Symmetry aspects of spin-filtering in molecular junctions: hybridization and quantum interference effects
• Universality in the Electronic Structure of 3d Transition Metal Oxides
• Characterizing Anomalous High-Harmonic Generation in Solids
• Ionic and electronic transport properties in dense plasmas by orbital-free density functional theory
• Giant proximity exchange and valley splitting in transition metal dichalcogenide/$h\mathrm{BN}$/(Co, Ni) heterostructures
• Scattering-induced and highly tunable by gate damping-like spin-orbit torque in graphene doubly proximitized by two-dimensional magnet Cr${}_2$Ge${}_2$Te${}_6$ and WS${}_2$
• Computation of intrinsic spin Hall conductivities from first principles using maximally-localized Wannier functions
• Structural and Magnetic Phase Transitions in Chromium Nitride Thin Films Grown by RF Nitrogen Plasma Molecular Beam Epitaxy
• Carrier recombination mechanism at defects in wide band gap two-dimensional materials from first principles
• Prediction of ferroelectric superconductors with reversible superconducting diode effect
• Electron-phonon coupling in crystalline organic semiconductors: Microscopic evidence for nonpolaronic charge carriers
• Infrared phonon spectra of quasi-one-dimensional Ta${}_2$NiSe${}_5$ and Ta${}_2$NiS${}_5$
• Improved electronic structure and magnetic exchange interactions in transition metal oxides
• Koopmans-compliant functionals and potentials and their application to the GW100 test-set
• Common workflows for computing material properties using different quantum engines
• Strongly Tunable Anisotropic Thermal Transport in MoS2 by Strain and Lithium Intercalation: First--Principles Calculations
• Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials
• Molecular-Atomic Transition in the Deuterium Hugoniot with Coupled Electron Ion Monte Carlo
• Helium-iron compounds at terapascal pressures
• Shot noise and magnetism of Pt atomic chains: accumulation of points at the boundary
• Electronic band gaps from Quantum Monte Carlo methods
• Atomic disorder and Berry phase driven anomalous Hall effect in Co2FeAl Heusler compound
• Ground-State Structures of Ice at High-Pressures
• Multifunctional Antiperovskites driven by Strong Magnetostructural Coupling
• Electron-Phonon Coupling and Electron-Phonon Scattering in SrVO${}_3$
• Diffusion quantum Monte Carlo study of the equation of state and point defects in aluminum
• Pre-melting hcp to bcc Transition in Beryllium
• Exfoliation of Ti${}_2$C and Ti${}_3$C${}_2$ Mxenes from Bulk Phases of Titanium Carbide: A Theoretical Prediction
• Mott versus hybridization gap in the low-temperature phase of $1T$-TaS${}_2$
• Phase Transitions in Low-Dimensional Layered Double Perovskites: The Role of the Organic Moieties
• Ab initio complex band structure of conjugated polymers: Effects of hydrid DFT and GW schemes
• Interfacial interactions between local defects in amorphous SiO${}_2$ and supported graphene
• Finite temperature electronic simulations beyond the Born-Oppenheimer approximation
• Observation of Chiral Surface Excitons in a Topological Insulator Bi${}_2$Se${}_3$
• The role of oxygen vacancies on the structure and the density of states of iron doped zirconia
• NMR study of small molecule adsorption in MOF-74-Mg
• Gauge invariance of light-matter interactions in first-principle tight-binding models
• Fermi surface of the Weyl type-II metallic candidate WP2
• A scalable network model for electrically tunable ferroelectric domain structure in twistronic bilayers of two-dimensional semiconductors
• Computational and experimental investigation of unreported transition metal selenides and sulphides
• Substrate-Modulated Reductive Graphene Functionalization
• Quantum oscillations of nitrogen atoms in uranium nitride
• Frequency-dependent dielectric function of semiconductors with application to physisorption
• Evidence of ideal excitonic insulator in bulk MoS2 under pressure
• Dynamical Polarizability of Graphene with Spatial Dispersion
• Ab initio theory of plasmonic superconductivity within the Eliashberg and density-functional formalisms
• A Gate-All-Around Single-Channel In2O3 Nanoribbon FET with Near 20 mA/μm Drain Current
• Fundamental high pressure calibration from all-electron quantum Monte Carlo calculations
• Thermal conductivity of amorphous and crystalline GeTe thin film at high temperature: Experimental and theoretical study
• Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments
• Oxygen-dislocation interaction in titanium from first principles
• Prediction of New Ground State Crystal Structure of Ta2O5
• Al-Based Few-Hydrogen Metal-Bonded Perovskite High-$T_c$ Superconductor Al${}_4$H up to 54 K under Atmospheric Pressure
• Effect of doping on lattice instabilities of single-layer 1H-TaS2
• Origin of layer dependence in band structures of two-dimensional materials
• Anharmonic interatomic force constants and thermal conductivity from Grüneisen parameters: an application to graphene
• Substrate enhanced superconductivity in Li-decorated graphene
• First-principles study of magnon-phonon interactions in gadolinium iron garnet
• First-principles study of intermediate-spin ferrous iron in the Earth's lower mantle
• Magnetic properties and pairing tendencies of the iron-based superconducting ladder BaFe${}_2$S${}_3$: combined ab initio and density matrix renormalization group study
• Design of efficient vdW thermionic heterostructures from first principles
• Strong Anharmonic and Quantum Effects in Pm-3n AlH3 Under High Pressure: A First-Principles Study
• An Optimally-Tuned Starting Point for Single-Shot $GW$ Calculations of Solids
• Role of quantum confinement and interlayer coupling in CrI${}_3$-graphene magnetic tunnel junctions
• Cohesive properties of noble metals by van der Waals-corrected Density Functional Theory
• Phonon-induced renormalization of electron wave functions
• Quasiparticle Levels at Large Interface Systems from Many-body Perturbation Theory: the XAF-GW method
• Core electron binding energies of adsorbates on Cu(111) from first-principles calculations
• FeTaSb and FeMnTiSb as promising thermoelectric materials: An ab initio approach
• Optical Spintronics in Organic-Inorganic Perovskite Photovoltaics
• Transferability of neural network potentials for varying stoichiometry: phonons and thermal conductivity of Mn${}_x$Ge${}_y$ compounds
• Probing the energy conversion pathways between light, carriers and lattice in real time with attosecond core-level spectroscopy
• A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe
• Synthesis and Local Probe Gating of a Monolayer Metal-Organic Framework
• Imaging of isotope diffusion using atomic-scale vibrational spectroscopy
• High pressure hydrogen by machine learning and quantum Monte Carlo
• Thermoelastic Properties of Ringwoodite [Fe_x,Mg_(1-x)]_2SiO_4: Its Relationship to the 520 km Seismic Discontinuity
• Electron-phonon superconductivity in $A$Pt${}_3$P compounds: from weak to strong coupling
• Donor and acceptor levels of organic photovoltaic compounds from first principles
• Origin of Charge Density Wave in Layered Kagome Metal CsV${}_3$Sb${}_5$
• Strain Enhanced Superconductivity in Li-Doped Graphene
• Superconductivity in intercalated group-IV honeycomb structures
• Tight binding models for ultracold atoms in honeycomb optical lattices
• Out-of-plane transport of 1T-TaS2/graphene-based van der Waals heterostructures
• Switching on and off the spin polarization of the conduction band in antiferromagnetic bilayer transistors
• Atomic-layer Rashba-type superconductor protected by dynamic spin-momentum locking
• Electronic and dynamical properties of CeRh${}_2$As${}_2$: Role of Rh${}_2$As${}_2$ layers and expected hidden orbital order
• Theory of excitonic polarons: From models to first-principles calculations
• Generalized convex hull construction for materials discovery
• SIMPLE code: optical properties with optimal basis functions
• Prospecting chiral multi-site interactions in prototypical magnetic systems
• Using Density Functional Theory to Model Realistic TiO2 Nanoparticles, Their Photoactivation and Interaction with Water
• Group III Quantum Defects in Diamond are Stable Spin-1 Color Centers
• pAElla: Edge-AI based Real-Time Malware Detection in Data Centers
• Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs
• Anisotropic superconducting gaps in YNi${}_2$B${}_2$C: A first-principles investigation
• Accurate $abinitio$ tight-binding Hamiltonians: effective tools for electronic transport and optical spectroscopy from first principles
• Manipulating Anomalous Hall Antiferromagnets with Magnetic Fields
• Recent progress in the JARVIS infrastructure for next-generation data-driven materials design
• Highly anisotropic electronic transport properties of monolayer and bilayer phosphorene from first principles
• Improvements in the $GW$ and Bethe-Salpeter-equation calculations on phosphorene
• DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
• $\alpha$-In${}_2$Se${}_3$ based Ferroelectric-Semiconductor Metal Junction for Non-Volatile Memories
• Electron-phonon interaction in Ca2N monolayer: intrinsic mobility of electrene
• Phononic Self energy effects and superconductivity in CaC${}_6$
• Phonon- and defect-limited electron and hole mobility of diamond and cubic boron nitride: a critical comparison
• Lattice dynamics and thermophysical properties of h.c.p. Os and Ru from the quasi-harmonic approximation
• Room-temperature stability of excitons and transverse-electric polarized deep-ultraviolet luminescence in atomically thin GaN quantum wells
• Charge density wave and spin $1/2$ insulating state in single layer 1T-NbS${}_2$
• Covalency and the metal-insulator transition in titanate and vanadate perovskites
• Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo
• Special Quasi-ordered Structures: role of short-range order in the semiconductor alloy (GaN)${}_{1-x}$(ZnO)${}_x$
• Electronic correlations and crystal structure distortions in BaBiO3
• Strain induced ${\mathbb{Z}}_2$ topological insulating state of $\beta$-As${}_2$Te${}_3$
• Weak phonon-mediated pairing in BiS${}_2$ superconductor from first principles
• Dependence of DFT+DMFT Results on the Construction of the Correlated Orbitals
• The absorption spectrum of hydrogenated silicon carbide nanocrystals from ab initio calculations
• Energetics and metastability of the silicon vacancy in cubic SiC
• Quantum Plasmonic Nanoantennas
• Two-dimensional Square Buckled Rashba Lead Chalcogenides
• Magnetocrystalline anisotropy energy of Fe$(001)$, Fe$(110)$ slabs and nanoclusters: a detailed local analysis within a tight-binding model
• The Basic and the Charge Density Wave Modulated Structures of NbS3-II
• Pressure induced superconductivity in WB2 and ReB2 through modifying the B layers
• Unusual Ferroelectricity Induced by the Jahn-Teller Effect: A Case Study on Lacunar Spinel Compounds
• Stabilization mechanism of clathrate H cages in a room-temperature superconductor LaH${}_{10}$
• Effects of nickel doping on the preferred orientation and oxidation potential of Ti/Sb-SnO2 anodes prepared by spray pyrolysis
• Excitonic States in Semiconducting Two-dimensional Perovskites
• Influence of Disorder and Anharmonic Fluctuations on the Dynamical Rashba Effect in Purely Inorganic Lead-Halide Perovskites
• Fermi energy determination for advanced smearing techniques
• Symmetry-adapted modeling for molecules and crystals
• Optical and magneto-optical properties of ferromagnetic monolayer CrBr${}_3$: A first-principles $GW$ and $GW$ plus Bethe-Salpeter equation study
• Full-bandwidth anisotropic Migdal-Eliashberg theory and its application to superhydrides
• Hydration of NH${}_4^{+}$ in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics
• Pressure dependence of the superconducting transition temperature of compressed LaH${}_{10}$
• Diffusion quantum Monte Carlo calculations of SrFeO${}_3$ and LaFeO${}_3$
• Structural and Optoelectronic Behaviour of Copper Doped Cs2AgInCl6 Double Perovskite: A DFT Investigation
• Indirect bandgap of hBN-encapsulated monolayer MoS2
• Electron-phonon properties and superconductivity of doped antimonene
• Crystal responses to general dark matter-electron interactions
• A general group theoretical method to unfold band structures and its application
• A DFT+U study of Rh, Nb codoped rutile TiO2
• Ab initio downfolding study of the iron-based ladder superconductor BaFe${}_2$S${}_3$
• Stress effects on the Raman spectrum of an amorphous material: theory and experiment on a-Si:H
• Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids
• Strongly anisotropic strain-tunability of excitons in exfoliated ZrSe${}_3$
• Unraveling materials Berry curvature and Chern-Simons numbers from real-time evolution of Bloch states
• Quantum transport in disordered systems under magnetic fields: A study based on operator algebras
• Modelling magnetism of C at O and B monovacancies in graphene
• Fully relativistic $GW$/Bethe-Salpeter calculations in BerkeleyGW: implementation, symmetries, benchmarking, and performance
• Exposing the hidden influence of selection rules on phonon-phonon scattering by pressure and temperature tuning
• Anion order and spontaneous polarization in LaTiO\textsubscript{2}N oxynitride thin films
• Engineering Proximity Exchange by Twisting: Reversal of Ferromagnetic and Emergence of Antiferromagnetic Dirac Bands in Graphene/Cr${}_2$Ge${}_2$Te${}_6$
• Dark exciton-exciton annihilation in monolayer WSe${}_2$
• Tunable $\Gamma -K$ Valley Populations in Hole-Doped Trilayer WSe${}_2$
• Optical absorption properties of few-layer phosphorene
• Post-aragonite phases of CaCO${}_3$ at lower mantle pressures
• Antiferromagnetic phase of the gapless semiconductor V3Al
• Charge tunable structural phase transitions in few-layer tellurium: a step toward building mono-elemental devices
• Intertwined Lattice Deformation and Magnetism in Monovacancy Graphene
• Two Dimensional heterostructure and its application in efficient quantum energy storage
• High Thermoelectric Performance and Defect Energetics of Multi-pocketed Full-Heusler Compounds
• Circular Photogalvanic Effect in Organometal Halide Perovskite CH${}_3$NH${}_3$PbI${}_3$
• Describing the Migdal effect with a bremsstrahlung-like process and many-body effects
• Dynamical Ionic Clusters with Flowing Electron Bubbles from Warm to Hot Dense Iron along the Hugoniot Curve
• Superconductive materials with MgB2-like structures from data-driven screening
• Pressure effects on the electronic structure and superconductivity of (TaNb)${}_{0.67}$(HfZrTi)${}_{0.33}$ high entropy alloy
• Basal dislocation/precipitate interactions in Mg-Al alloys: an atomistic investigation
• The role of van der Waals and exchange interactions in high-pressure solid hydrogen
• Information and decoherence in a muon-fluorine coupled system
• Pressure induced superconductivity in MnSe
• Electron-phonon superconductivity and charge density wave instability in the layered titanium-based pnictide BaTi${}_2$Sb${}_2$O
• Two-Dimensional Antimony Oxide
• Doped NiO: the Mottness of a charge transfer insulator
• Dominant Phonon Wavevectors and Strain-induced Splitting of the 2D Graphene Raman Mode
• Intermediate Polaronic Charge Transport in Organic Crystals from a Many-Body First-Principles Approach
• Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides
• Transport Spin Polarization of Noncollinear Antiferromagnetic Antiperovskites
• Photoemission Signatures of Non-Equilibrium Carrier Dynamics from First Principles
• An efficient way to model complex magnetite: assessment of SCC-DFTB against DFT
• Raman study of lattice dynamics in Weyl semimetal TaAs
• Electron-phonon coupling and hot electron thermalization in titanium nitride
• Finite-temperature properties of non-magnetic transition metals: Comparison of the performance of constraint-based semi and nonlocal functionals
• Unusual thermoelectric transport anisotropy in quasi-2D, rhombohedral GeTe
• Pressure effects on the unconventional superconductivity of the noncentrosymmetric LaNiC2
• Large anomalous Hall effect induced by weak ferromagnetism in the noncentrosymmetric antiferromagnet $\mathrm{Co}{\mathrm{Nb}}_3{\mathrm{S}}_6$
• Effects of edge magnetism and external electric field on energy gaps in multilayer graphene nanoribbons
• Two-photon absorption in two-dimensional materials: The case of hexagonal boron nitride
• Intrinsic spin Hall effect in topological insulators: A first-principles study
• Observation of a Dirac nodal line in AlB2
• Absence of superconductivity in iron polyhydrides at high pressures
• Magnetoelectric Response of Antiferromagnetic Van der Waals Bilayers
• Copper adatoms on graphene: theory of orbital and spin-orbital effects
• Electron-mediated phonon-phonon coupling drives the vibrational relaxation of CO on Cu(100)
• Phonon effects on x-ray absorption and nuclear magnetic resonance spectroscopies
• Shift current response in elemental two-dimensional ferroelectrics
• DFT+μ: Density Functional Theory for Muon Site Determination
• Temperature- and vacancy-concentration-dependence of heat transport in Li${}_3$ClO from multi-method numerical simulations
• Ab-initio calculations for the beta-tin diamond transition in Silicon: comparing theories with experiments
• High-field magnetization and magnetic phase diagram of $\alpha$-Cu${}_2$V${}_2$O${}_7$
• High performance of mixed halide perovskite solar cells: role of halogen atom and plasmonic nanoparticles on the ideal current density of cell
• Influence of Spin Orbit Coupling in the Iron-Based Superconductors
• Antiferromagnetic Ground State, Charge Density Waves and Oxygen Vacancies Induced Metal-Insulator Transition in Pressurized La${}_3$Ni${}_2$O${}_7$
• Unusual pressure-induced periodic lattice distortion in SnSe${}_2$
• Turbulent hydrodynamics in strongly correlated Kagome metals
• When sticking influences H2 formation
• Visualizing Orbital Content of Electronic Bands in Anisotropic 2D Semiconducting ReSe${}_2$
• Calculating dispersion interactions using maximally-localized Wannier functions
• Electronic and Optical properties of Metallic Nitride: A comparative study between the MN (M=Al, Ga, In, Tl) monolayers
• Accurate formation energies of charged defects in solids: a systematic approach
• Effects of Oxygen Contamination on Monolayer GeSe: A computational study
• Tuning the Work Function of Si(100) Surface by Halogen Absorption: A DFT Study
• Evidence for a Peierls phase-transition in a three-dimensional multiple charge-density waves solid
• High-pressure Mg-Sc-H phase diagram and its superconductivity from first-principles calculations
• Scanning tunneling spectroscopy of superconductivity on surfaces of LiTi2O4(111) thin films
• qeirreps: an open-source program for Quantum ESPRESSO to compute irreducible representations of Bloch wavefunctions
• Metal Borohydrides as high-$T_c$ ambient pressure superconductors
• Proximity effects in graphene on monolayers of transition-metal phosphorus trichalcogenides MPX${}_3$
• Electronic structure of pristine and Ni-substituted LaFeO${}_3$ from near edge x-ray absorption fine structure experiments and first-principles simulations
• Theory of magnetism in the van der Waals magnet CrI3
• Underlying topological Dirac nodal line mechanism of anomalously large electron-phonon coupling strength on Be (0001) surface
• Strain-induced gauge and Rashba fields in ferroelectric Rashba lead chalcogenide PbX monolayers (X = S, Se, Te)
• Rational design principles for giant spin Hall effect in 5d-transition metal oxides
• Structural stability and energy-gap modulation through atomic protrusion in freestanding bilayer silicene
• Strain effect on quantum conductance of graphene nanoribbons from maximally localized Wannier functions
• Multiple antiferromagnetic phases and magnetic anisotropy in exfoliated CrBr${}_3$ multilayers
• Structural Diversity in Lithium Carbides
• Parallel eigensolvers in plane-wave Density Functional Theory
• A spectral scheme for Kohn-Sham density functional theory of clusters
• Strong out-of-plane magnetic anisotropy of Fe adatoms on Bi${}_2$Te${}_3$
• Three-dimensional organic Dirac-line materials due to nonsymmorphic symmetry: a data mining approach
• DFT+U+J with linear response parameters predicts non-magnetic oxide band gaps with hybrid-functional accuracy
• Extreme magnetoresistance induced by Zeeman effect-driven electron-hole compensation and topological protection in MoSi${}_2$
• Electron-phonon coupling and exchange-correlation effects in superconducting ${\mathrm{H}}_3\mathrm{S}$ under high pressure
• Electron and Hole Mobility of SnO2 from Full-Band Electron-Phonon and Ionized Impurity Scattering Computations
• Post-stishovite transition in hydrous aluminous SiO2
• libvdwxc: A library for exchange-correlation functionals in the vdW-DF family
• Laser-beam patterned topological insulating states on thin semiconducting MoS2
• How strong is the Second Harmonic Generation in single-layer monochalcogenides? A response from first-principles real-time simulations
• Electronic structure of single layer 1T-NbSe${}_2$: interplay of lattice distortions, non-local exchange, and Mott-Hubbard correlations
• First-principles study of electron transport in ScN
• Plasmonic physics of 2D crystalline materials
• Room temperature wavelike exciton transport in a van der Waals superatomic semiconductor
• Strong manipulation of the valley splitting upon twisting and gating in MoSe${}_2$/CrI${}_3$ and WSe${}_2$/CrI${}_3$ van der Waals heterostructures
• Spin diffusion in the low-dimensional molecular quantum Heisenberg antiferromagnet Cu(pyz)(NO${}_3$)${}_2$ detected with implanted muons
• Large anharmonic effect and thermal expansion anisotropy of metal chalcogenides: The case of antimony sulfide
• Strain-induced magnetization control in an oxide multiferroic heterostructure
• Robust determination of maximally-localized Wannier functions
• Differentiating Photoexcited Carrier and Phonon Dynamics in the Δ, L, and Γ Valleys of Si(100) with Transient Extreme Ultraviolet Spectroscopy
• Isotope effect in superconducting lanthanum hydride under high compression
• MUSE: Multi-algorithm collaborative crystal structure prediction
• Tunable vertical ferroelectricity and domain walls by interlayer sliding in $\beta$-ZrI${}_2$
• The Raman fingerprint of rhombohedral graphite
• Charge density and redox potential of LiNiO2 using ab initio diffusion quantum Monte Carlo
• Electronic Transport in Graphene with Aggregated Hydrogen Adatoms
• High-Temperature Conventional Superconductivity in the Boron-Carbon system: Material Trends
• Origin of magnetic interactions and their influence on the structural properties of Ni2MnGa and related compounds
• Evolution of the band alignment at polar oxide interfaces
• Optical properties of periodic systems within the current-current response framework: pitfalls and remedies
• Quasiparticle band structures of bulk and few-layer PdSe2 from first-principles GW calculations
• Confinement- and strain-induced enhancement of thermoelectric properties in LaNiO${}_3$/LaAlO${}_3(001)$ superlattices
• CHEERS: A tool for Correlated Hole-Electron Evolution from Real-time Simulations
• Stabilization of the epitaxial rhombohedral ferroelectric phase in ZrO2 by surface energy
• Prediction of Coupled Electronic and Phononic Ferroelectricity in Strained 2D h-NbN: First-principles Theoretical Analysis
• Non-adiabatic exciton-phonon coupling in Raman spectroscopy of layered materials
• Ultrafast Transient Dynamics of Adsorbates on Surfaces Deciphered: The Case of CO on Cu(100)
• Orbital and magnetic ordering in single-layer FePS3: A DFT+U study
• Evidences of Mott physics in iron pnictides from x-ray spectroscopy
• Ab initio quasiparticle bandstructure of ABA and ABC-stacked graphene trilayers
• Superconductivity in monolayer Ba${}_2$N electride: a first-principles study
• Density Functional Theory for Plasmon-Assisted Superconductivity
• Valley Hall effect in disordered monolayer MoS2 from first principles
• Imprint of transition metal d-orbitals on graphene Dirac cone
• Ab-initio design of new Heusler materials for thermoelectric applications
• Chemical bonding origin of the thermoelectric power factor in Half-Heusler semiconductors
• Sign-switching of dimer correlations in SrCu${}_2$(BO${}_3$)${}_2$ under hydrostatic pressure
• K-edge X-ray absorption spectra in transition metal oxides beyond the single particle approximation: shake-up many body effects
• Phonon-assisted luminescence in defect centers from many-body perturbation theory
• Low-temperature magnetic ordering and structural distortions in Vanadium Sesquioxide (V${}_2$O${}_3$)
• First-Principles Determination of Electron-Ion Couplings in the Warm Dense Matter Regime
• Ab initio structural optimization at finite temperatures based on anharmonic phonon theory: Application to the structural phase transitions of BaTiO${}_3$
• Photoelectron properties of DNA and RNA bases from many-body perturbation theory
• Phonon hydrodynamics in crystalline materials
• Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
• Thermoelectric transport in strained Si and Si/Ge heterostructures
• Vibrational properties of sodosilicate glasses from first-principles calculations
• {110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials
• Structure, stability, and mobility of small Pd clusters on the stoichiometric and defective TiO${}_2$ (110) surfaces
• Enhanced two dimensional electron gas charge densities at III-III/I-V oxide heterostructure interfaces
• Distinct fingerprints of charge density waves and electronic standing waves in ZrTe${}_3$
• Role of electronic localization in the phosphorescence of iridium sensitizing dyes
• Prediction of half-metallicity and spin-gapless semiconducting behavior in the new series of FeCr-based quaternary Heusler alloys: an ab initio study
• Bilayer graphene encapsulated within monolayers of WS${}_2$ or Cr${}_2$Ge${}_2$Te${}_6$: Tunable proximity spin-orbit or exchange coupling
• Atomistic theory of electronic and optical properties of InAsP/InP nanowire quantum dots
• Imaging graphene moiré superlattices via scanning Kelvin probe microscopy
• Topological states in A15 superconductors
• First-principles based analysis of thermal transport in metallic nanostructures: size effect and Wiedemann-Franz law
• Local theory of the insulating state
• Potential high-$T_c$ superconductivity in YCeH${}_x$ and LaCeH${}_x$ under pressure
• A Nanometer-Thick Oxide Semiconductor Transistor with Ultra-High Drain Current
• Ab initio theory of free-carrier absorption in semiconductors
• Excitonic effects in third harmonic generation: the case of carbon nanotubes and nanoribbons
• Ideal strength of two-dimensional stanene may reach or exceed Griffith strength estimate
• Electric field effects on the band gap and edge states of monolayer 1T'-WTe2
• Strain-induced insulator-to-metal transition in LaTiO3 within DFT+DMFT
• Comprehensive ab initio study of doping in bulk ZnO with group-V elements
• Temperature-dependent electron-phonon coupling in La${}_{2-x}$Sr${}_x$CuO${}_4$ probed by femtosecond X-ray diffraction
• Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits
• Length dependent lattice thermal conductivity of single \& multi layered hexagonal boron nitride: A first-principles study using the Callaway-Klemens \& real space super cell methods
• Magnetic Ordering, Anomalous Lifshitz Transition and Topological Grain Boundaries in Two-Dimensional Biphenylene Network
• Cooperation between electron-phonon coupling and electronic interaction in bilayer nickelates La${}_3$Ni${}_2$O${}_7$
• Anti-site disorder and Berry curvature driven anomalous Hall effect in spin gapless semiconducting Mn2CoAl Heusler compound
• Unconventional Magnetism and Band Gap Formation in LiFePO4: Consequence of Polyanion Induced Non-planarity
• Excitonic effects in two-dimensional TiSe${}_2$ from hybrid density functional theory
• Requirements for very high temperature Kohn-Sham density functional simulations and how to bypass them
• First-Principles Study of Two-Dimensional Ferroelectrics Using Self-Consistent Hubbard Parameters
• Competing collinear magnetic structures in superconducting FeSe by first principles quantum Monte Carlo calculations
• Temperature-dependent mechanical properties of ZrC and HfC from first principles
• Quantum-continuum simulation of the electrochemical response of pseudocapacitor electrodes from realistic conditions
• Systematic DFT+U and Quantum Monte Carlo benchmark of magnetic two-dimensional (2D) CrX${}_3$ (X = I, Br, Cl, F)
• General theory for packing icosahedral shells into multi-component aggregates
• Spin-polarised DFT modeling of electronic, magnetic, thermal and optical properties of silicene doped with transition metals
• Electronic structure of FeSe monolayer superconductors
• Prediction of intrinsic topological superconductivity in Mn-doped GeTe monolayer from first-principles
• Electronic, thermal, and optical properties of graphene like SiC${}_x$ structures: Significant effects of Si atom configurations
• First-principles thermodynamics of CsSnI3
• Adsorption and Vibrational Spectroscopy of CO on the Surface of MgO from Periodic Local Coupled-Cluster Theory
• Magnetic ground state and spin fluctuations in MnGe chiral magnet as studied by Muon Spin Rotation
• Structural transition, metallization and superconductivity in quasi 2D layered PdS${}_2$ under compression
• Charge transport in amorphous Hf${}_{0.5}$Zr${}_{0.5}$O${}_2$
• Carbon rehybridization at the graphene/SiC(0001) interface: Effect on stability and atomic-scale corrugation
• Strong-coupling electron-phonon superconductivity in noncentrosymmetric quasi-one-dimensional K${}_2$Cr${}_3$As${}_3$
• Orbital-resolved DFT+U for molecules and solids
• Time-dependent density functional theory with twist-averaged boundary conditions
• Ferroelectric, quantum paraelectric or paraelectric? Calculating the evolution from BaTiO${}_3$ to SrTiO${}_3$ to KTaO${}_3$ using a single-particle quantum-mechanical description of the ions
• Thermoelectric Transport in Graphene/$h$-BN/Graphene Heterostructures: A Computational Study
• Quantification of chirality based on electric toroidal monopole
• Electron-induced non-monotonic pressure dependence of the lattice thermal conductivity of θ-TaN
• Phase Transition and Electronic Structure Investigation of MoS${}_2$-rGO Nanocomposite Decorated with AuNPs
• Reliable machine learning potentials based on artificial neural network for graphene
• Moiré induced topology and flat bands in twisted bilayer WSe${}_2$: A first-principles study
• Gate-tunable phonon magnetic moment in bilayer graphene
• High-$T_c$ superconducting hydrides formed by LaH${}_{24}$ and YH${}_{24}$ cage structures as basic blocks
• Design and Synthesis of Clathrate LaB8 with Superconductivity
• Systematic study of finite-size effects in quantum Monte Carlo calculations of real metallic systems
• Correlation effects and hidden spin-orbit entangled electronic order in parent and electron-doped iridates Sr${}_2$IrO${}_4$
• Heat and charge transport in H${}_2$O at ice-giant conditions from ab initio molecular dynamics simulations
• Thermal conductance of metallic atomic-size contacts: Phonon transport and Wiedemann-Franz law
• Nanoscale Surface Dynamics of Bi${}_2$Te${}_3$(111): Observation of a Prominent Surface Acoustic Wave and the Role of van der Waals Interactions
• Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH${}_6$ octahedra
• Water Structures Reveal Local Hydrophobicity on the In2O3(111) Surface
• Quantum Computation for Periodic Solids in Second Quantization
• Ab initio screening of metallic MAX ceramics for advanced interconnect applications
• Robust singlet dimers with fragile ordering in two-dimensional honeycomb lattice of Li${}_2$RuO${}_3$
• Unsupervised landmark analysis for jump detection in molecular dynamics simulations
• Magnetic and electronic structure of the layered rare-earth pnictide EuCd${}_2$Sb${}_2$
• Ab initio energetics and kinetics study of H_2 and CH_4 in the SI Clathrate Hydrate
• Data Mining for Three-Dimensional Organic Dirac Materials: Focus on Space Group 19
• Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW
• Mitigating Network Noise on Dragonfly Networks through Application-Aware Routing
• Ground state structure of polymeric carbon monoxide with high energy density
• Electron-phonon coupling and pairing mechanism in $\beta$--Bi${}_2$Pd centrosymmetric superconductor
• Ab initio studies of ionization potentials of hydrated hydroxide and hydronium
• Role of electron-phonon coupling in excitonic insulator candidate Ta2NiSe5
• EXCEED-DM: Extended Calculation of Electronic Excitations for Direct Detection of Dark Matter
• Lattice dynamics and phase transitions in Fe${}_{3-x}$GeTe${}_2$
• Electronic effects on the radiation damage in high-entropy alloys
• Anisotropy, phonon modes, and lattice anharmonicity from dielectric function tensor analysis of monoclinic cadmium tungstate
• Thermodynamic stability of alkali metal/zinc double-cation borohydrides at low temperatures
• Automated quantum conductance calculations using maximally-localised Wannier functions
• Buckled honeycomb group-$V$--$S_6$ symmetric $(d-2)$ higher order topological insulators
• Excitonic Instability and Electronic Property of Two-dimensional AlSb Limit
• Nonlocal Subsystem Density Functional Theory
• Pressure induced emission enhancement and bandgap narrowing: experimental investigations and first principles theoretical simulations on a model halide perovskite
• Topologically-Driven Linear Magnetoresistance in Helimagnetic FeP
• Comparison of Density Functional Approximations and the Finite-temperature Hartree-Fock Approximation in Warm Dense Lithium
• Record high $T_{\mathrm{c}}$ and robust superconductivity in transition metal $\delta$-Ti phase at megabar pressure
• Analogs of Rashba-Edelstein effect from density functional theory
• Decoding Ultrafast Polarization Responses in Lead Halide Perovskites by the Two-Dimensional Optical Kerr Effect
• Electronic Structure Studies of FeSi: A Chiral Topological System
• Mechanism of ferroelectric instabilities in non d^0 perovskites: LaCrO_3 versus CaMnO_3
• Modelling ultrafast non-equilibrium carrier dynamics and relaxation processes upon irradiation of hexagonal Silicon-Carbide with femtosecond laser pulses
• First-principles simulation of capacitive charging of graphene and implications for supercapacitor design
• Bulk and surface energetics of lithium hydride crystal: benchmarks from quantum Monte Carlo and quantum chemistry
• Stability and superconductivity of lanthanum and yttrium decahydrides
• Low Thermal Conductivity and Interface Thermal Conductance in SnS2
• Phonon anomalies in FeS
• Effect of electron correlations on the electronic structure and phase stability of FeSe upon lattice expansion
• Pressure effects on the superconductivity of HfPd2Al Heusler compound: Experimental and theoretical study
• Phonon thermal transport in \b{eta}-NX (X=P, As, Sb) monolayers: a first-principles study of the interplay between harmonic and anharmonic phonon properties
• Saddle-point von Hove singularity and dual topological insulator state in Pt${}_2$HgSe${}_3$
• Effectiveness of smearing and tetrahedron methods: best practices in DFT codes
• Correlating Josephson supercurrents and Shiba states in quantum spins unconventionally coupled to superconductors
• Polarization-dependence of palladium deposition on ferroelectric lithium niobate (0001) surfaces
• Demonstration of resonant inelastic X-ray scattering as a probe of exciton-phonon coupling
• Network of topological nodal planes, multifold degeneracies, and Weyl points in CoSi
• Electronic and optical properties of doped TiO2 by many-body perturbation theory
• Coupling of lattice, spin and intra-configurational excitations of Eu3+ in Eu2ZnIrO6
• Performance-Enhanced Non-Enzymatic Glucose Sensor Based on Graphene-Heterostructure
• Novel three-dimensional Fermi surface and electron-correlation-induced charge density wave in FeGe
• Leading components and pressure-induced color changes in N-doped lutetium hydride
• Superconductivity in Li-intercalated 1T-SnSe2 driven by electric-field gating
• Unusual Compression Behavior of Columbite TiO2 via First-Principles Calculations
• Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets
• Twistronics of Janus transition metal dichalcogenide bilayers
• Band Structure and Terahertz Optical Conductivity of Transition Metal Oxides: Theory and Application to CaRuO${}_3$
• Water Oxidation Chemistry of Oxynitrides and Oxides: Comparing NaTaO${}_3$ and SrTaO${}_2$N
• Crystal Structures and Properties of Iron Hydrides at High Pressure
• $\text{Ab initio}$ and group theoretical study of properties of the ${\text{C}}_{\text{2}}{\text{C}}_{\text{N}}$ carbon trimer defect in h-BN
• Charge Density Wave Instability and Soft Phonon in $A$Pt${}_3$P ($A$=Ca, Sr, and La)
• Ideal strength and phonon instability of strained monolayer materials
• Single spin resonance driven by electric modulation of the g factor anisotropy
• Origin of Stationary Domain Wall Enhanced Ferroelectric Susceptibility
• Ab initio insights into the interaction mechanisms between H${}_2$, H${}_2$O, and O${}_2$ molecules with diamond surfaces
• A combined experimental and computational study of the pressure dependence of the vibrational spectrum of solid picene C_22H_14
• Photorealistic modelling of metals from first principles
• Adhesion, Friction and Tribochemical Reactions at the Diamond-Silica Interface
• Resonant scattering by magnetic impurities as a model for spin relaxation in bilayer graphene
• Spectral Fingerprints of Electron-Plasmon Coupling
• Structural and magnetic response of CrI3 monolayer to electric field
• DFTTK: Density Functional Theory ToolKit for High-throughput Lattice Dynamics Calculations
• First-principles calculation of the bulk magnetoelectric monopolization: Berry phase and Wannier function approaches
• Frozen-orbital and downfolding calculations with auxiliary-field quantum Monte Carlo
• Fast Molecular Compression by a Hyperthermal Collision Gives Bond-Selective Mechanochemistry
• Origin and Large Enhancement of Large Spin Hall Angle in Weyl Semimetals LaAl$X$ ($X$=Si, Ge)
• Artificial Intelligence in Materials Science and Engineering: Current Landscape, Key Challenges, and Future Trajectorie
• Pushing Back the Limit of Ab-initio Quantum Transport Simulations on Hybrid Supercomputers
• A first principles investigated optical spectra of oxizided graphene
• Complex time, shredded propagator method for large-scale GW calculations
• Spincaloric properties of epitaxial Co${}_2$MnSi/MgO/Co${}_2$MnSi magnetic tunnel junctions
• Dynamics and Resilience of the Charge Density Wave in a bilayer kagome metal
• Prediction of group IV-V hexagonal binary monolayers
• Strain-induced enhancement of $T_c$ in infinite-layer Pr${}_{0.8}$Sr${}_{0.2}$NiO${}_2$ films
• Missing theoretical evidence for conventional room temperature superconductivity in low enthalpy structures of carbonaceous sulfur hydrides
• In situ Characterization of Nanoparticles Using Rayleigh Scattering
• Fully Consistent Density Functional Theory Determination of the Insulator-Metal Transition Boundary in Warm Dense Hydrogen
• On-Surface Synthesis of a Pure and Long-Range-Ordered Titanium(IV)-Porphyrin Contact Layer on Titanium Dioxide
• Strongly electron-correlated semimetal RuI${}_3$ with a layered honeycomb structure
• Monte-Carlo Simulations of Spin-Crossover Phenomena Based on a Vibronic Ising-like Model with Realistic Parameters
• Pressure-Driven Orbital Selective Insulator to Metal Transition and Spin State Crossover in Cubic CoO
• Phonon-limited Mobility of 2D Semiconductors: Quadrupole Scattering and Free-carrier Screening
• Exciton-Enhanced Spontaneous Parametric Down-Conversion in Two-Dimensional Crystals
• Ab initio lattice dynamical studies of silicon clathrate frameworks and their negative thermal expansion
• Topological phase transition and phonon-space Dirac topology surfaces in ZrTe${}_5$
• Layered Topological Crystalline Insulators
• Imaginary time, shredded propagator method for large-scale GW calculations
• Elliott-Yafet Spin-Phonon Relaxation Times from First Principles
• cij: A Python code for quasiharmonic thermoelasticity
• An ab-initio converse NMR approach for pseudopotentials
• Nearly perfect spin polarization of noncollinear antiferromagnets
• Electronic structure and topology across $T_c$ in magnetic Weyl semimetal Co${}_3$Sn${}_2$S${}_2$
• Ferromagnetism and correlation strength in cubic barium ruthenate in comparison to strontium and calcium ruthenate: a dynamical mean field study
• Point Defects in Twisted Bilayer Graphene: A Density Functional Theory Study
• DFT study of tunable electronic, magnetic, thermal, and optical properties of a Ga${}_2$Si${}_6$ monolayer
• Heterostructures of graphene and topological insulators Bi${}_2$Se${}_3$, Bi${}_2$Te${}_3$, and Sb${}_2$Te${}_3$
• Correlated interface electron gas in infinite-layer nickelate versus cuprate films on SrTiO${}_3$(001)
• Link between K-absorption edges and thermodynamic properties of warm-dense plasmas established by improved first-principles method
• (La,Th)H${}_{10}$: the potential high-$T_c$ superconductors stabilized thermodynamically below 200 GPa
• Dimensionality and Anisotropicity Dependence of Radiative Recombination in Nanostructured Phosphorene
• Large negative magnetoresistance and pseudogap phase in superconducting A15-type La${}_4$H${}_{23}$
• Ab initio phonon self-energies and fluctuation diagnostics of phonon anomalies: Lattice instabilities from Dirac pseudospin physics in transition metal dichalcogenides
• Decoupling carrier concentration and electron-phonon coupling in oxide heterostructures observed with resonant inelastic x-ray scattering
• Internal Stark effect of single-molecule fluorescence
• Proximity spin-orbit and exchange coupling in ABA and ABC trilayer graphene van der Waals heterostructures
• Theory of triangulene two-dimensional crystals
• Controlled complete suppression of single-atom inelastic spin and orbital cotunnelling
• Lattice Dynamics of Ultrathin FeSe Films on SrTiO3
• Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics
• Calculated high-pressure structural properties, lattice dynamics and quasi particle band structures of perovskite fluorides KZnF 3 , CsCaF 3 and BaLiF 3
• Importance of intersite Hubbard interactions in $\beta$-MnO${}_2$: A first-principles DFT+$U$+$V$ study
• Nitrogen-Containing Species in the Structure of the Synthesized Hydroxyapatite
• High-Temperature Superconductivity in the Ti--H System at High Pressures
• Dark-exciton based strain sensing in transition metal dichalcogenides
• Non-empirical Study of Superconductivity in Alkali-doped Fullerides Based on Density Functional Theory for Superconductors
• Finite-temperature materials modeling from the quantum nuclei to the hot electrons regime
• Stochastic many-body perturbation theory for Moiré states in twisted bilayer phosphorene
• A posteriori metadata from automated provenance tracking: Integration of AiiDA and TCOD
• Designing magnetic properties in CrSBr through hydrostatic pressure and ligand substitution
• Phonon-mediated dimensional crossover in bilayer CrI3
• Ab initio study of the half-metallic full-Heusler compounds Co${}_2$ZAl [Z = Sc, Ti, V, Cr, Mn, Fe]; the role of electronic correlations
• Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI${}_3$ two-dimensional magnets
• Sulfur and few-layer graphene interaction under thermal treatments
• Electronic and optical gap renormalization in carbon nanotubes near a metallic surface
• Phonon Self-Energy Corrections: To Screen, or Not to Screen
• Ab Initio Many-body Study of Cobalt Adatoms Adsorbed on Graphene
• Magnetic properties of La(0.67)Sr(0.33)MnO3/BiFeO3(001) heterojunctions: chemically abrupt versus atomic intermixed interface
• Ab initio dipolar electron-phonon interactions in two-dimensional materials
• $Ab$ $initio$ low-energy effective Hamiltonians for high-temperature superconducting cuprates Bi${}_2$Sr${}_2$CuO${}_6$, Bi${}_2$Sr${}_2$CaCu${}_2$O${}_8$, HgBa${}_2$CuO${}_4$ and CaCuO${}_2$
• Two-dimensional Iron Monocarbide with Planar Hypercoordinate Iron and Carbon
• Surface Magnetization in Antiferromagnets: Classification, example materials, and relation to magnetoelectric responses
• Ab initio Ultrafast Spin Dynamics in Solids
• Optical spectrum of bottom-up graphene nanoribbons: towards efficient atom-thick excitonic solar cells
• Muon contact hyperfine field in metals: A DFT calculation
• Effect of epitaxial strain on the electronic structure and magnetic correlations in infinite-layer (Nd,Sr)NiO${}_2$
• Quadrupolar ${}^{23}$Na${}^{+}$ NMR Relaxation as a Probe of Subpicosecond Collective Dynamics in Aqueous Electrolyte Solutions
• Electron-phonon superconductivity in CaBi2 and the role of spin-orbit interaction
• Collective spin 1 singlet phase in high pressure oxygen
• Atomic-scale observation of localized phonons at FeSe/SrTiO3 interface
• Ultrafast Dynamics of Intrinsic Anomalous Hall Effect in the Topological Antiferromagnet Mn3Sn
• Stabilizing a hydrogen-rich superconductor at 1 GPa by the charge-transfer modulated virtual high-pressure effect
• Inducing $n$- and $p$-type thermoelectricity in oxide superlattices by strain tuning of orbital-selective transport resonances
• QERaman: An open-source program for calculating resonance Raman spectra based on Quantum ESPRESSO
• Highly spin-polarized conducting state at the interface between non-magnetic band insulators: LaAlO3/FeS2 (001)
• Interplay between Intra- and Intermolecular Charge Transfer in the Optical Excitations of J-Aggregates
• Thermal transport properties of metal/MoS2 interfaces from first principles
• Effects of self-consistency and plasmon-pole models on GW calculations for closed-shell molecules
• First-principles study of superconductivity in 2D and 3D forms of PbTiSe${}_2$: Suppressed charge density wave in 1\emph{T}-TiSe${}_2$
• Two-dimensional Boron Monosulfides: Semiconducting and Metallic Polymorphs
• Charge Transfer Effects in Naturally Occurring van der Waals Heterostructures (PbSe)1.16(TiSe2)m (m=1, 2)
• Crystal structure optimisation using an auxiliary equation of state
• Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide
• FLAME: a library of atomistic modeling environments
• Band Gap of Atomically Precise Graphene Nanoribbons as a Function of Ribbon Length and Termination
• Control of excitonic absorption by thickness variation in few-layer GaSe
• Electron-phonon coupling in the spin-split valence band of single layer WS${}_2$
• Quasi-harmonic thermoelasticity of palladium, platinum, copper, and gold from first principles
• Semi-Dirac Fermions in a Topological Metal
• 2D ferroelectric narrow-bandgap semiconductor Wurtzite' type alpha-In2Se3 and its silicon-compatible growth
• Ab initio prediction of anomalous Hall effect in antiferromagnetic CaCrO${}_3$
• Phonon-induced localization of excitons in molecular crystals from first principles
• MuFinder: A program to determine and analyse muon stopping sites
• Dynamical magnetic charges and linear magnetoelectricity
• Density-functional calculation of static screening in 2D materials: the long-wavelength dielectric function of graphene
• Consistency between ARPES and STM measurements on SmB${}_6$
• koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals
• Invariance principles in the theory and computation of transport coefficients
• Novel high pressure structures and superconductivity of niobium disulfide
• Assessing the role of interatomic position matrix elements in tight-binding calculations of optical properties
• Arginine-Phosphate Salt Bridges Between Histones and DNA: Intermolecular Actuators that Control Nucleosome Architecture
• Interplay of altermagnetism and pressure in hexagonal and orthorhombic MnTe
• Prediction of high zT in thermoelectric silicon nanowires with axial germanium heterostructures
• Gap Opening by Asymmetric Doping in Graphene Bilayers
• NJOY+NCrystal: an open-source tool for creating thermal neutron scattering libraries
• Localised vibrations in superconducting YBCO revealed by ultra-fast optical coherent spectroscopy
• Cohesion and excitations of diamond-structure silicon by quantum Monte Carlo: Benchmarks and control of systematic biases
• Atomic scale mechanisms controlling the oxidation of polyethylene: a first principles study
• Correlation strength, Lifshitz transition and the emergence of a two- to three-dimensional crossover in FeSe under pressure
• Heterointerface effects on lithium-induced phase transitions in intercalated MoS2
• Magnetic Damping in Epitaxial Fe Alloyed with Vanadium and Aluminum
• Native defects in the Co${}_2$Ti$Z$ ($Z=$ Si, Ge, Sn) full Heusler alloys: formation and influence on the thermoelectric properties
• Magnetic phase diagram and first principles study of Pb3TeCo3V2O14
• Insigths into the tribochemistry of silicon-doped carbon based films by ab initio analysis of water/surface interactions
• Tunable Low-Loss Hyperbolic Plasmon Polaritons in a T${}_d$-WTe${}_2$ Single Layer
• Symmetry-based approach to nodal structures: Unification of compatibility relations and gapless point classifications
• Electronic correlations at paramagnetic $(001)$ and $(110)$ NiO surfaces: Charge-transfer and Mott-Hubbard-type gaps at the surface and subsurface of $(110)$ NiO
• In2O3 doped with hydrogen: electronic structure and optical properties from the pseudopotential Self-Interaction Corrected Density Functional Theory and the Random Phase Approximation
• Molecular bonding with the RPAx: from weak dispersion forces to strong correlation
• Amorphous Bi${}_2$Se${}_3$ structural, electronic, and topological nature by first-principles
• Van der Waals Engineering of Ferromagnetic Semiconductor Heterostructures for Spin and Valleytronics
• Li4-xGe1-xPxO4 a potential solid-state electrolyte for all-oxide microbatteries
• Structural and electronic properties of epitaxially-strained LaVO_3 from density functional theory and dynamical mean-field theory
• Robust high-temperature topological excitonic insulator of transition-metal carbides (MXenes)
• Microscopic Mechanism of the Helix-to-Layer Transformation in Elemental Group VI Solids
• Interband and polaronic excitations in YTiO3 from first principles
• GW band structure of monolayer MoS2 using the SternheimerGW method and effect of dielectric environment
• Spin-orbit coupling and magnetic interactions in Si(111):{C,Si,Sn,Pb}
• Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
• Ab initio study of the structural, vibrational and optical properties of potential parent structures of nitrogen-doped lutetium hydride
• Enabling robust offline active learning for machine learning potentials using simple physics-based priors
• Origin of ferroelectricity in magnesium doped zinc oxide
• Quantum anharmonic enhancement of superconductivity in $P{6}_3/mmc$ ScH${}_6$ at high pressures: a first-principles study
• Ripplocations in Layered Materials: Sublinear Scaling and Basal Climb
• Strain-tunable charge carrier mobility of atomically thin phosphorus allotropes
• Computationally-driven, high throughput identification of CaTe and Li${}_{\text{3}}$Sb as promising candidates for high mobility $p$-type transparent conducting materials
• "Visible" 5d orbital states in a pleochroic oxychloride
• Ab initio thermal conductivity of thermoelectric Mg${}_3$Sb${}_2$: evidence for dominant extrinsic effects
• Effects of anisotropy and disorder on the superconducting properties of Niobium
• Elastic and structural instability of cubic Sn3N4 and C3N4 under pressure
• Efficient first-principles methodology for the calculation of the all-phonon inelastic scattering in solids
• Electron-phonon coupling in a honeycomb borophene grown on Al(111) surface
• Robust high-fidelity DFT study of the lithium-graphite phase diagram
• Dynamics of Symmetry-Breaking Stacking Boundaries in Bilayer MoS2
• Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory
• Chiral spin texture in the charge-density-wave phase of the correlated metallic Pb/Si(111) monolayer
• A group theoretical approach to computing phonons and their interactions
• Electric field effect on the thermal conductivity of wurtzite GaN
• EPIq : an open-source software for the calculation of electron-phonon interaction related properties
• Intrinsic Electronic Defect States of Anatase using Density Functional Theory
• Density-independent plasmons for terahertz-stable topological metamaterials
• Computational Physics on Graphics Processing Units
• Exploring the structural and optoelectronic properties of natural insulating phlogopite in van der Waals heterostructures
• Multi-phonon diffuse scattering in solids from first-principles: Application to layered crystals and 2D materials
• Superconductivity in electron-doped arsenene
• Ab Initio Theory of Superconductivity in a Magnetic Field I. : Spin Density Functional Theory For Superconductors and Eliashberg Equations
• Spin dynamics from time-dependent density functional perturbation theory
• Nonadiabatic coupling effects in MgB${}_2$ reexamined
• "Inside Out" Growth Method for High-Quality Nitrogen-Doped Graphene
• Structure, equation of state, diffusion and viscosity of warm dense Fe under the conditions of giant planet core
• Intrinsic Nanotwin Effect on Thermal Boundary Conductance in Bulk and Single-Nanowire Twinning Superlattices
• Improved Description of Perovskite Oxide Crystal Structure and Electronic Properties using Self-Consistent Hubbard $U$ Corrections from ACBN0
• Higher angular momentum pairings in interorbital shadowed-triplet superconductors: Application to Sr${}_2$RuO${}_4$
• Strongly-bound excitons and trions in anisotropic 2D semiconductors
• Quasiparticle energy bands and Fermi surfaces of monolayer NbSe${}_2$
• The impact of the Large Magellanic Cloud on dark matter direct detection signals
• How disorder affects the Berry-phase anomalous Hall conductivity: the view from k space
• Superconducting, topological and transport properties of kagome metals CsTi${}_3$Bi${}_5$ and RbTi${}_3$Bi${}_5$
• Digital modulation of the nickel valence state in a cuprate-nickelate heterostructure
• Temperature dependent elastic constants and thermodynamic properties of BAs: an ab-initio investigation
• A first-principles characterization of the structure and electronic structure of $\alpha$-S and Rh-S chalcogenides
• Frequency dependence in GW made simple using a multi-pole approximation
• Electronic, vibrational and transport properties of pnictogen substituted ternary skutterudites
• Exchange-correlation effects in the monoclinic to tetragonal phase stabilization of Yttrium-doped ZrO2: a first-principles approach
• Local and non-local electron-phonon couplings in K3Picene and the effect of metallic screening
• Single and bilayer graphene on the topological insulator Bi${}_2$Se${}_3$: Electronic and spin-orbit properties from first principles
• On the effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides
• The substitution effects on electronic structure of iron selenide superconductors
• The Python-based Simulations of Chemistry Framework (PySCF)
• Elastic properties of eta carbide (eta-Fe2C) from ab initio calculations. Application to cryogenically treated gear steel
• Quantitative analysis of valence photoemission spectra and quasiparticle excitations at chromophore-semiconductor interfaces
• The coexistence of charge density wave and superconductivity in Pt-based layered superconductors : SrPt${}_2$As${}_2$ and LaPt${}_2$Si${}_2$
• Two-dimensional type-II Dirac fermions in a LaAlO3/LaNiO3/LaAlO3 quantum well
• Crossover from Metal to Insulator in Dense Lithium-Rich Compound ${\text{CLi}}_4$
• Revealing and exploiting hierarchical material structure through complex atomic networks
• Spin-orbit coupling in methyl functionalized graphene
• Co adatoms on Cu surfaces: ballistic conductance and Kondo temperature
• A first-principle calculation of the XANES spectrum of Cu${}^{2+}$ in water
• The Wannier Function Software Ecosystem for Materials Simulations
• Quantum spin liquid and cluster Mott insulator phases in the Mo${}_3$O${}_8$ magnets
• Downfolding from Ab Initio to Interacting Model Hamiltonians: Comprehensive Analysis and Benchmarking of the DFT+cRPA Approach
• Photo-induced electronic and spin topological phase transitions in monolayer bismuth
• Elastic anisotropy of lizardite at subduction zone conditions
• Crossed Luttinger Liquid Hidden in a Quasi-two-dimensional Material η-Mo4O11
• Automated all-functionals infrared and Raman spectra
• Oxygen - Dislocation interaction in zirconium from first principles
• On the accuracy of the HSE hybrid functional to describe many-electron interactions and charge localization in semiconductors
• Excited state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV based time- and angle-resolved photoemission spectroscopy
• Low-Scaling Algorithm for the Random Phase Approximation using Tensor Hypercontraction with k-point Sampling
• First-principles study of crystal and electronic structure of rare-earth cobaltites
• Anisotropic dielectric functions, band-to-band transitions, and critical points in α-Ga2O3
• First-principles study of the effective Hamiltonian for Dirac fermions with spin-orbit coupling in two-dimensional molecular conductor $\alpha$-(BETS)${}_2$I${}_3$
• Trap-Assisted Auger-Meitner Recombination from First Principles
• Giant excitonic effects in bulk vacancy-ordered double perovskites
• Machine-learning approach for discovery of conventional superconductors
• Bulk Fermi surfaces of the Dirac Type-II Semimetallic Candidates VAl3, NbAl3 and TaAl3
• Ab initio study of metastable occupation of tetrahedral sites in palladium hydrides and its impact on superconductivity
• Direct atomic layer deposition of ultra-thin $A{l}_2{O}_3$ and $Hf{O}_2$ films on gold-supported monolayer $Mo{S}_2$
• Strain tunability of perpendicular magnetic anisotropy in van der Waals ferromagnets VI3
• A coupled cluster framework for electrons and phonons
• Giant Exchange Bias in the Single-layered Ruddlesden-Popper Perovskite SrLaCo0.5Mn0.5O4
• Ubiquitous Spin Freezing in the Superconducting State of UTe2
• Operando atomic-scale study of graphene CVD growth at steps of polycrystalline nickel
• Discovery of stable surfaces with extreme work functions by high-throughput density functional theory and machine learning
• Insight into Two-Dimensional Borophene: Five-Center Bond and Phonon-Mediated Superconductivity
• First-order structural transition and pressure-induced lattice/phonon anomalies in Sr${}_2$IrO${}_4$
• Exciton-phonon interaction calls for a revision of the "exciton" concept
• Competing Phases, Strong Electron-Phonon Interaction and Superconductivity in Elemental Calcium under High Pressure
• Ultrathin Films of Superconducting Metals as a Platform for Topological Superconductivity
• Role of Water Molecule in Enhancing the Proton Conductivity on Graphene Oxide at Humidity Condition
• How do Quantum Effects Influence the Capacitance and Carrier Density of Monolayer MoS${}_2$ Transistors?
• Emergence of zero-field non-synthetic single and interchanged antiferromagnetic skyrmions in thin films
• Anomalous thermoelectric transport phenomena from interband electron-phonon scattering
• Highly confined phonon polaritons in monolayers of oxide perovskites
• Microscopic theory of electric polarization induced by skyrmionic order in GaV${}_4$S${}_8$
• Pressure-induced structural transition, metallization, and topological superconductivity in PdSSe
• Bulk Fermi surfaces of the Dirac type-II semimetallic candidate NiTe2
• Electron-phonon scattering effects on electronic and optical properties of orthorhombic GeS
• Conditions for electronic hybridization between transition-metal dichalcogenide monolayers and physisorbed carbon-conjugated molecules
• First-principles theory of infrared vibrational spectroscopy in metals and semimetals: application to graphite
• Quantum Computation of Reactions on Surfaces Using Local Embedding
• Stability of calcium and magnesium carbonates at lower mantle thermodynamic conditions
• LDA+Usc calculations of phase relations in FeO
• FePc Adsorption on the Moiré Superstructure of Graphene Intercalated with a Co Layer
• Strain-induced Weyl and Dirac states and direct-indirect gap transitions in group-V materials
• Anisotropy and phonon modes from analysis of the dielectric function tensor and inverse dielectric function tensor of monoclinic yttrium orthosilicate
• 5-Methylation of Cytosine in CG:CG Base-Pair Steps: A Physicochemical Mechanism for the Epigenetic Control of DNA Nanomechanics
• Intrinsic strength and failure behaviors of ultra-small single-walled carbon nanotubes
• Evolutionary construction of formation energy convex hull: Practical scheme and application to carbon-hydrogen binary system
• Shear piezoelectricity in poly(vinylidenefluoride-co-trifluoroethylene): full piezotensor coefficients by molecular modeling, biaxial transverse response, and use in suspended energy-harvesting nanostructures
• Spin-orbit interaction and Dirac cones in d orbital noble metal surface states
• Significant Phonon Drag Effect in Wide Bandgap GaN and AlN
• First-principles study of the magnetic ground state in kagome francisites Cu3Bi(SeO3)2O2X (X=Cl, Br)
• Prediction of an Extended Ferroelectric Clathrate
• Fermi surface topology and large magnetoresistance in the topological semimetal candidate PrBi
• Superconducting and Topological Properties in Centrosymmetric PbTaS2 Single Crystals
• Landau Levels in Uniaxially Strained Graphene: A Geometrical Approach
• Magnetotransport in semiconductors and two-dimensional materials from first principles
• Anisotropic Electron-Hole Excitation and Large Linear Dichroism in Two-Dimensional Ferromagnet CrSBr with In-Plane Magnetization
• Topological magnons driven by the Dzyaloshinskii-Moriya interaction in the centrosymmetric ferromagnet Mn${}_5$Ge${}_3$
• Modeling electronic response properties with an explicit-electron machine learning potential
• Role of crystal structure and junction morphology on interface thermal conductance
• Dynamics and Thermodynamics of a Novel Phase of NaAlH4
• Entropic Stabilization and Descriptors of Structural Transformation in High Entropy Alloys
• Geometric effects in the infinite-layer nickelates
• Transport Waves as Crystal Excitations
• Efficient Gate-tunable light-emitting device made of defective boron nitride nanotubes: from ultraviolet to the visible
• All-electron density functional calculations for electron and nuclear spin interactions in molecules and solids
• Vibrational characterization of dinaphthylpolyynes: A model system for the study of end-capped sp carbon chains
• Defect-driven tunable electronic and optical properties of two-dimensional silicon carbide
• Superconductivity in twisted Graphene $\mathrm{NbS}{\mathrm{e}}_2$ heterostructures
• Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation
• Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics
• Spin Hamiltonian, {Order Out of a Coulomb Phase} and Pseudo-Criticality in the Highly Frustrated Pyrochlore Heisenberg Antiferromagnet FeF${}_3$}
• Quasiparticle band structures, spontaneous polarization, and spin-splitting in noncentrosymmetric few-layer and bulk $\gamma$-GeSe
• $h$-AlN-Mg(OH)${}_2$ vdW Bilayer Heterostructure: Tuning the excitonic characteristics
• Altermagnetic Ground State in Distorted Kagome Metal CsCr${}_3$Sb${}_5$
• Strong-coupling superconductivity of SrIr2 and SrRh2: Phonon engineering of metallic Ir and Rh
• Strain induced large enhancement of thermoelectric figure-of-merit ($ZT\sim 2$) in transition metal dichalcogenide monolayers ZrX${}_2$ (X= S, Se, Te)
• Manipulating superconductivity of $1T$-TiTe${}_2$ by high pressure
• Strain-induced stripe phase in charge ordered single layer NbSe${}_2$
• A Little Bit of Carbon Can do a Lot for Superconductivity in H${}_3$S
• Switchable Topological Phase Transition and Novel Nonlinear Optical Properties in ReC2H Monolayer
• Directional shift current in mirror-symmetric BC${}_2$N
• Observation of a well-defined hybridization gap and in-gap states on the SmB6 (001) surface
• Transport properties of KTaO${}_3$ from first-principles
• Large photo-induced tuning of ferroelectricity in sliding ferroelectrics
• Anomalous Hall conductivity and electronic structures of Si-substituted Mn${}_2$CoAl epitaxial films
• Exact special twist method for quantum Monte Carlo simulations
• New Mechanism for Strongly Bound Excitons in Gapless Two-Dimensional Structures
• Evidence of itinerant holes for long-range magnetic order in tungsten diselenide semiconductor with vanadium dopants
• Twist-dependent intra- and interlayer excitons in moire MoSe2 homobilayers
• Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding
• Selectivity Trends and Role of Adsorbate-Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts
• Atomic forces by quantum Monte Carlo: application to phonon dispersion calculation
• Thermodynamically stable room-temperature superconductors in Li-Na hydrides under high pressures
• Mechanical, Optical and Thermoelectric Properties of Janus BiTeCl Monolayer
• The ab initio study of unconventional superconductivity in CeCoIn${}_5$ and FeSe
• Spatial Charge Inhomogeneity and Defect States in Topological Dirac Semimetal Thin Films
• Superconductivity in graphite-diamond hybrid
• Structural phase transition and band gap of uniaxially deformed (6,0) carbon nanotube
• Thickness-Dependent Coherent Phonon Frequency in Ultrathin FeSe/SrTiO${}_3$ Films
• Beyond double-resonant Raman scattering: UV Raman spectroscopy on graphene, graphite and carbon nanotubes
• Classification of Collective Modes in a Charge Density Wave by Momentum-Dependent Modulation of the Electronic Band Structure
• Kinetic Control of Morphology and Composition in Ge/GeSn Core/Shell Nanowires
• G-type Antiferromagnetic BiFeO${}_3$ is a Multiferroic $g$-wave Altermagnet
• Computational Materials Design for High Critical Temperature Superconductivity in Hole-Doped Delafossite CuAlO${}_2$: Transparent Superconductors
• Tunable Magnetic Skyrmions in Ferrimagnetic Mn${}_4$N
• Formation and consequences of heavy d-electron quasiparticles in Sr3Ru2O7
• Importance of electron correlations in understanding the photo-electron spectroscopy and the Weyl character of MoTe${}_2$
• MgPd${}_2$Sb -- the first Mg-based Heusler-type superconductor
• Thermally-Enhanced Fröhlich Coupling in SnSe
• Projectability disentanglement for accurate and automated electronic-structure Hamiltonians
• Effect of atomic-scale defects and dopants on phosphorene electronic structure and quantum transport properties
• Highly accurate local basis sets for large-scale DFT calculations in CONQUEST
• Orientation-dependent electron-phonon coupling in interfacial superconductors LaAlO3/KTaO3
• Pressure-dependent Semiconductor to Semimetal and Lifshitz transitions in 2H-MoTe${}_2$: Raman and First-principles studies
• Chemical accuracy from quantum Monte Carlo for the Benzene Dimer
• High thermoelectric and optical conductivity driven by the interaction of Boron and Nitrogen dopant atoms with a 2D monolayer Beryllium Oxide
• Formation of Nanofoam carbon and re-emergence of Superconductivity in compressed CaC6
• Confinement of magnetism in atomically-thin $L{a}_{0.7}S{r}_{0.3}Cr{O}_3$/$L{a}_{0.7}S{r}_{0.3}Mn{O}_3$ heterostructures
• Limitations of In${}_2$O${}_3$ as a transparent conducting oxide
• Discovery of enhanced lattice dynamics in a single-layered hybrid perovskite
• Symmetry-selected spin-split hybrid states in C${}_{60}$/ferromagnetic interfaces
• PASTA: Python Algorithms for Searching Transition stAtes
• Direct Detection of sub-GeV Dark Matter with Semiconductor Targets
• Magnetic order and low-energy excitations in the quasi-one-dimensional antiferromagnet CuSe${}_2$O${}_5$ with staggered fields
• Exciton-exciton interactions in van der Waals heterobilayers
• Exploring the Charge Density Wave phase of 1$T$-TaSe${}_2$: Mott or Charge-transfer Gap?
• Hydrogen-bonded supramolecular assembly of dyes at nanostructured solar cell interfaces
• Few-layer antimonene electrical properties
• Sustainable Packaging of Quantum Chemistry Software with the Nix Package Manager
• Quantum-chemical perspective of nanoscale Raman spectroscopy with three-dimensional phonon confinement model
• New High-Pressure Phases of MoSe${}_2$ and MoTe${}_2$
• The orbital minimization method for electronic structure calculations with finite-range atomic basis sets
• THz Surface Modes and Electron-Phonon Coupling in Bi${}_2$Se${}_3$(111)
• NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
• Site-Specific Structure at Multiple Length Scales in Kagome Quantum Spin Liquid Candidates
• Phonon-assisted optical absorption of SiC polytypes from first principles
• Magnetoelastic coupling enabled tunability of magnon spin current generation in 2D antiferromagnets
• Probing enhanced electron-phonon coupling in graphene by infrared resonance Raman spectroscopy
• {\it Ab initio} determination of the phase diagram of CO${}_2$ at high pressures and temperatures
• Assessing the feasibility of near-ambient conditions superconductivity in the Lu-N-H system
• Role of intercalated Cobalt in the electronic structure of Co${}_{1/3}$NbS${}_2$
• Voltage-dependent cluster expansion for electrified solid-liquid interfaces: Application to the electrochemical deposition of transition metals
• Describing Migdal effects in diamond crystal with atom-centered localized Wannier functions
• Adsorption properties of dopamine derivatives using carbon nanotubes: A first-principles study
• Polymorphism in elemental silicon: Probabilistic interpretation of the realizability of metastable structures
• Enhancement of Photovoltaic Current Generation through Dark States in Donor-Acceptor Pairs of Tungsten-based Transition Metal Di-Chalcogenides (TMDCs)
• Surface Phonons in the Topological Insulators Bi2Se3 and Bi2Te3
• Electron-phonon dynamics in 2D carbon based-hybrids XC (X = Si, Ge, Sn)
• Paraorbital ground state of trivalent Ni ion in LiNiO${}_2$ from DFT+DMFT calculations
• Intrinsic vibrational angular momentum from non-adiabatic effects in non-collinear magnetic molecules
• Revealing the Complex Transport Behaviors in Warm Dense Hydrogen by Including Nuclear Quantum Effects
• Innate Dynamics and Identity Crisis of a Metal Surface Unveiled by Machine Learning of Atomic Environments
• Graphyne as the anode material of magnesium-ion batteries: ab initio study
• Raman and Far Infrared Synchrotron Nanospectroscopy of Layered Crystalline Talc: Vibrational Properties, Interlayer Coupling and Symmetry Crossover
• On the Possibility of Singlet Fission in Crystalline Quaterrylene
• Strong electron-phonon and band structure effects in the optical properties of high pressure metallic hydrogen
• Interface states in CoFe2O4 spin-filter tunnel junctions
• Charge density wave and superconducting phase in monolayer InSe
• KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set
• First-principles studies of the local structure and relaxor behavior of Pb(Mg${}_{1/3}$Nb${}_{2/3}$)O${}_3$-PbTiO${}_3$-derived ferroelectric perovskite solid solutions
• The direct and indirect optical absorptions of cubic BAs and BSb
• Dust Motions in Magnetized Turbulence: Source of Chemical Complexity
• Twist-resilient and robust ferroelectric quantum spin Hall insulators driven by van der Waals interactions
• Phonon dispersions and Fermi surfaces nesting explaining the variety of charge ordering in titanium-oxypnictides superconductors
• Strain-tunable topological quantum phase transition in buckled honeycomb lattices
• Phase transformation B1 to B2 in TiC, TiN, ZrC and ZrN under pressure
• Unraveling the hardness of a borophene-based compound
• Phase Stability and Raman/IR Signatures of Ni-Doped MoS${}_2$ from Density-Functional Theory Studies
• Gutzwiller Density Functional Theory: a formal derivation and application to ferromagnetic nickel
• Magnetic properties of RCoO${}_3$ cobaltites (R = La, Pr, Nd, Sm, Eu). Effects of hydrostatic and chemical pressure
• Electron-polaron dichotomy of charge carriers in perovskite oxides
• PHASEGO: A toolkit for automatic calculation and plot of phase diagram
• Respective Roles of Electron-Phonon and Electron-Electron Interactions in the Transport and Quasiparticle Properties of SrVO${}_3$
• First-principles study of ferroelectricity induced by p-d hybridization in ferrimagnetic NiFe2O4
• The effect of elastic strains on the adsorption energy of H, O, and OH in transition metals
• Structural transformations in Cu, Ag, and Au metal nanoclusters
• Interplay of screening and superconductivity in low-dimensional materials
• Oxygen Vacancies on SrO-terminated SrTiO3(001) Surfaces studied by Scanning Tunneling Spectroscopy
• Infrared luminescence in Bi-doped Ge-S and As-Ge-S chalcogenide glasses and fibers
• Dark Matter Direct Detection in Materials with Spin-Orbit Coupling
• First-principles prediction of phonon-mediated superconductivity in XBC (X= Mg, Ca, Sr, Ba)
• Thermal Conductivity of CaSiO${}_3$ Perovskite at Lower Mantle Conditions
• Spin-orbit spillage as a measure of band inversion in insulators
• Superconductivity modulated by structural phase transitions in pressurized vanadium-based kagome metals
• Pressure dependence of the structure and electronic properties of Sr3Ir2O7
• Perfect Spin-filtering and Giant Magnetoresistance with Fe-terminated Graphene Nanoribbon
• Hund excitations and the efficiency of Mott solar cells
• The soft-mode phonons mediated unconventional superconductivity in monolayer 1T'-WTe2
• The impact of hexagonal boron nitride encapsulation on the structural and vibrational properties of few layer black phosphorus
• Simulating the effect of boron doping in superconducting carbon
• Suppression of magnetism under pressure in FeS: a LDA+DMFT study
• Ab initio self-trapped excitons
• Magnetism of coupled spin tetrahedra in ilinskite-type KCu${}_5$O${}_2$(SeO${}_3$)${}_2$Cl${}_3$
• Tracing out the Berry curvature dipole and multipoles in second harmonic Hall responses of time-reversal symmetric insulators
• Tunable Adsorbate-Adsorbate Interactions on Graphene
• Ab-initio dielectric response function of diamond and other relevant high pressure phases of carbon
• Preempted phonon-mediated superconductivity in the infinite-layer nickelates
• Large polarons as key quasiparticles in SrTiO3 and SrTiO3-based heterostructures
• Intrinsic nature of spontaneous magnetic fields in superconductors with time-reversal symmetry breaking
• A Thermal Gradient Approach for the Quasi-Harmonic Approximation and its Application to Improved Treatment of Anisotropic Expansion
• Microscopic Theory of the Refractive Index
• The Maximum $T_c$ of Conventional Superconductors at Ambient Pressure
• Mechanism of substrate-induced anisotropic growth of monolayer WS2 by kinetic Monte Carlo simulations
• Effect of strain on magnetic and orbital ordering of LaSrCrO${}_3$/LaSrMnO${}_3$ heterostructures
• A new symmetry-based framework for discovering minimum energy pathways
• The effect of energy-dependent electron scattering on thermoelectric transport in novel topological semimetal CoSi
• LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials
• Fragile Unconventional Magnetism in RuO${}_2$ by Proximity to Landau-Pomeranchuk Instability
• Thickness Dependent Carrier Density at the Surface of SrTiO3 (111) Slabs
• Quantum and classical features of the photoionization spectrum of C${}_{60}$
• Quantum Langevin molecular dynamics determination of the solar-interior equation of state
• Lifetime effects and satellites in the photoelectron spectrum of tungsten metal
• Metallic Hydrogen Sublattice and Proton Mobility in Copper Hydride at High Pressure
• Thermodynamic properties of ε-Fe with thermal electronic excitation effects on vibrational spectra
• Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals
• Optical phonon modes, static and high frequency dielectric constants, and effective electron mass parameter in cubic In${}_2$O${}_3$
• Combining Electron-Phonon and Dynamical Mean-Field Theory Calculations of Correlated Materials: Transport in the Correlated Metal Sr${}_2$RuO${}_4$
• A novel $\sqrt{19}\times \sqrt{19}$ superstructure in epitaxially grown 1T-TaTe${}_2$
• Spin-flip transitions induced by time-dependent electric fields in surfaces with strong spin-orbit interaction
• Coexistence of topological Weyl and nodal-ring states in ferromagnetic and ferrimagnetic double perovskites
• Signatures of van der Waals binding: a coupling-constant scaling analysis
• Wigner Gaussian dynamics: simulating the anharmonic and quantum ionic motion
• Investigation of electron and phonon transport in Bi-doped CaMnO${}_3$ for thermoelectric applications
• Remote free-carrier screening to boost the mobility of Fröhlich-limited 2D semiconductors
• Localised Magnetism in 2D Electrides
• Screening in orbital-density-dependent functionals
• Effects of magnetism and electric field on the energy gap of bilayer graphene nanoflakes
• Design of Atomically Precise Nanoscale Negative Differential Resistance Devices
• Emergence of Rashba-/Dresselhaus Effects in Ruddlesden-Popper Halide Perovskites with Octahedral Rotations
• Dynamical renormalization of electron-phonon coupling in conventional superconductors
• Collective Variables for Conformational Polymorphism in Molecular Crystals
• Perfect spin filtering by symmetry in molecular junctions
• Impact of complex adatom-induced interactions on quantum spin Hall phases
• Anisotropic thermal transport in magnetic intercalates Fe${}_x$TiS${}_2$
• Optical conductivity renormalization of graphene on SrTiO${}_3$ due to resonant excitonic effects mediated by Ti 3\textit{d} orbitals
• A fundamental correlative spectroscopic study on LixNiO2 and NaNiO2
• Classification of materials with phonon angular momentum and microscopic origin of angular momentum
• Light-tunable charge density wave orders in MoTe2 and WTe2 single layers
• Twist-angle dependent proximity induced spin-orbit coupling in graphene/topological insulator heterostructures
• eQE 2.0: Subsystem DFT Beyond GGA Functionals
• Superconductivity in single-crystalline, aluminum- and gallium-hyperdoped germanium
• Observation of room temperature excitons in an atomically thin topological insulator
• Control of magnetic states and spin interactions in bilayer CrCl${}_3$ with strain and electric fields: an ab initio study
• Phonon transmission across Mg2Si/Mg2Si1-xSnx interfaces: A first-principles-based atomistic Green's function study
• Spin-dependent Refraction at the Atomic Step of Transition-metal Dichalcogenides
• Metal-insulator transition in transition metal dichalcogenide heterobilayer: accurate treatment of interaction
• Kitaev Magnetism and Fractionalized Excitations in Double Perovskite Sm2ZnIrO6
• $\text{Ab initio}$ theory of magnetism in two-dimensional $1T$-TaS${}_2$
• Atomic and Electronic Structure of a Rashba $p$-$n$ Junction at the BiTeI Surface
• Effect of electron-phonon scattering, pressure and alloying on the thermoelectric performance of TmCu${}_3$Ch${}_4$ (Tm=V, Nb, Ta; Ch=S, Se, Te)
• First Principles Calculation of Ballistic Current from Electron-Hole Interaction
• Mechanical behavior of InP twinning superlattice nanowires
• New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study
• Theory of ferromagnetism in vanadium-oxide based perovskites
• Dynamical conductivity in topological nodal-line semimetal ZrSiS
• First principles molecular dynamics study of filled ice hydrogen hydrate
• Low field electron mobility in $\alpha -G{a}_2{O}_3$: An ab-initio approach
• Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based $Ab$ $Initio$ Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles
• Enhanced electronic and optical responses of Nitrogen- or Boron-doped BeO monolayer: First principle computation
• Evolution of the topologically protected surface states in superconductor $\beta$-Bi${}_2$Pd from the three-dimensional to the two-dimensional limit
• Accurate non-empirical range-separated hybrid van der Waals density functional for complex molecular problems, solids, and surfaces
• Effect of electron-phonon interactions on orbital fluctuations in iron-based superconductors
• Unveiling and Manipulating Hidden Symmetries in Graphene Nanoribbons
• Multimodel Approach to the Optical Properties of Molecular Dyes in Solution
• Towards Hybrid Density Functional Calculations of Molecular Crystals via Fragment-Based Methods
• Optoelectronic manifestation of orbital angular momentum driven by chiral hopping in helical Se chains
• Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO${}_3$
• Effect of doping on SGS and weak half-metallic properties of inverse Heusler Alloys
• Spin-orbit and exchange proximity couplings in graphene/1T-TaS${}_2$ heterostructure triggered by a charge density wave
• Comparative Electronic Structures of the Chiral Helimagnets Cr1/3NbS2 and Cr1/3TaS2
• Superconductivity and unexpected chemistry of germanium hydrides under pressure
• Voltage-dependent reconstruction of layered Bi${}_2$WO${}_6$ and Bi${}_2$MoO${}_6$ photocatalysts and its influence on charge separation for water splitting
• Enhanced superconductivity in bilayer PtTe${}_2$ by alkali-metal intercalations
• Exploiting ambipolarity in graphene field-effect transistors for novel designs on high-frequency analog electronics
• The charge transport mechanism and electron trap nature in thermal oxide on silicon
• The Pressure Effects on Electronic Structure of Iron Chalcogenide Superconductors FeSe${}_{1-x}$Te${}_x$
• The Fe-Mg interplay and the effect of deposition mode in (Ga,Fe)N doped with Mg
• Electron mobility of SnO2 from first principles
• Hyperbolic plasmon modes in tilted Dirac cone phases of borophene
• Ultra-high oxidation potential of Ti/Cu-SnO2 anodes fabricated by spray pyrolysis for wastewater treatment
• Charge density wave and superconductivity in the kagome metal CsV${}_3$Sb${}_5$ around a pressure-induced quantum critical point
• Emerging Two-Dimensional Magnetism in Nonmagnetic Electrides Hf2X (X = S, Se, Te)
• Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations
• Role of defects in ultrafast charge recombination in monolayer MoS${}_2$
• Lattice dynamics of ASb2O6 (A=Cu,Co) with trirutile structure
• Magnetism and stability of all primitive stacking patterns in bilayer chromium trihalides
• Solid-State Effects on the Optical Excitation of Push-Pull Molecular J-Aggregates by First-Principles Simulations
• Topological surface states of MnBi${}_2$Te${}_4$ at finite temperatures and at domain walls
• Metal-insulator transition in CaVO${}_3$ thin films: interplay between epitaxial strain, dimensional confinement, and surface effects
• Ab initio study of lattice dynamics of group IV semiconductors using pseudohybrid functionals for extended Hubbard interactions
• Tuning hydrogen adsorption on graphene by gate voltage
• Work function, deformation potential, and collapse of Landau levels in strained graphene and silicene
• Quasiparticle spectra and excitons of organic molecules deposited on substrates: G0W0-BSE approach applied to benzene on graphene and metallic substrates
• Localized orbital scaling correction for periodic systems
• Extent of Fock-exchange mixing for a hybrid van der Waals density functional?
• Optimizing surface defects for atomic-scale electronics: Si dangling bonds
• Giant orbital diamagnetism of three-dimensional Dirac electrons in Sr${}_3$PbO antiperovskite
• Large anomalous Hall effect and unusual domain switching in an orthorhombic antiferromagnetic material NbMnP
• Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles $GW$
• Electrons, holes, and spin in the IV-VI monolayer 'four-six-enes'
• Narrowing of d bands of FeCo layers intercalated under graphene
• Superconducting Chevrel phase PbMo${}_6$S${}_8$ from first principles
• Helium-bearing superconductor at high pressure
• Pressure-induced Phonon Softenings and the Structural and Magnetic Transitions in CrO${}_2$
• Role of Quantum-Confinement in Anatase Nanosheets
• Effect of Hartree-Fock Pseudopotential on the First-principles Electronic Structure
• Charge self-consistent electronic structure calculations with dynamical mean-field theory using Quantum ESPRESSO, Wannier90 and TRIQS
• Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method
• Raman spectroscopic evidence for multiferroicity in rare earth nickelate single crystals
• Cavity engineered phonon-mediated superconductivity in MgB${}_2$ from first principles quantum electrodynamics
• Observation of the Breakdown of Optical Phonon Splitting in a Two-dimensional Polar Monolayer
• CVD Graphene Contacts for Lateral Heterostructure MoS${}_2$ Field Effect Transistors
• Metallization of hydrogen by intercalating ammonium ions in metal fcc lattices at low pressure
• Geminal embedding scheme for optimal atomic basis set construction in correlated calculations
• Fingerprinting quantum emitters in hexagonal boron nitride using strain
• Topological Phase Transition Under Pressure in the Topological Nodal Line Superconductor PbTaSe${}_2$
• Diffusion of Hydrogen in Pd Assisted by Inelastic Ballistic Hot Electrons
• Enhanced thermoelectric performance by van Hove singularities in the density of states of type-II nodal-line semimetals
• Role of electronic correlations in the Kagome lattice superconductor LaRh${}_3$B${}_2$
• Topological band structure transitions in honeycomb antimonene as function of buckling
• Electronic structure of Ni-doped EuRbFe${}_4$As${}_4$: Unique crystal field splitting and multiband RKKY interactions
• Properties of BSi${}_6$N monolayers derived by first-principle computation
• Anharmonicity reveals the tunability of the charge density wave orders in monolayer VSe${}_2$
• Microscopic picture of paraelectric perovskites from structural prototypes
• Anomalous excitonic phase diagram in band-gap-tuned Ta2Ni(Se,S)5
• Electronic properties of transition metal atoms on Cu${}_2$N/Cu(100)
• On the existence of the optimal order for wavefunction extrapolation in Born-Oppenheimer molecular dynamics
• Role of planar buckling on the electronic, thermal, and optical properties of Germagraphene nanosheets
• Strong-coupling superconductivity induced by calcium intercalation in bilayer transition-metal dichalcogenides
• Dirac cones in Two-dimensional Borane
• Electro-optic properties of ZrO2, HfO2 and LiNbO3 ferroelectric phases: A comprehensive and comparative study with density functional theory
• Decoupled Strain Response of Ferroic Properties in Multiferroic VOCl2 Monolayer
• Interpenetrating Graphene Networks: Three-dimensional Node-line Semimetals with Massive Negative Linear Compressibilities
• Insights and challenges of applying the $GW$ method to transition metal oxides
• An Efficient DFT Solver for Nanoscale Simulations and Beyond
• Understanding the lattice thermal conductivity of SrTiO3 from an ab initio perspective
• Archetypical "push the band critical point" mechanism for peaking of the density of states in three-dimensional crystals: Theory and case study of cubic H${}_3$S
• Polymeric forms of carbon in dense lithium carbide
• Probing optical excitations in chevron-like armchair graphene nanoribbons
• Dispersion and lineshape of plasmon satellites in one, two and three dimensions
• First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions
• Facile ab initio approach for self-localized polarons from canonical transformations
• Thermodynamic Anomaly Above the Superconducting Critical Temperature in the Quasi One-Dimensional Superconductor Ta${}_4$Pd${}_3$Te${}_{16}$
• Electrically switchable giant Berry curvature dipole in silicene, germanene and stanene
• Bulk and surface properties of the Ruddlesden-Popper oxynitride Sr${}_2$TaO${}_3$N
• Fast real-time time-dependent hybrid functional calculations with the parallel transport gauge and the adaptively compressed exchange formulation
• Manipulating surface magnetic order in iron telluride
• Phonon-assisted processes in the ultraviolet transient optical response of graphene
• Polarization dependence of double resonant Raman scattering band in bilayer graphene
• Superconducting Transition Temperature Modulation in NbN via EDL Gating
• Experimental verification of orbital engineering at the atomic scale: charge transfer and symmetry breaking in nickelate heterostructures
• AlCl${}_3$-dosed Si(100)-2$\times$1: Adsorbates, chlorinated Al chains, and incorporated Al
• Correlation-driven electronic multiferroicity in (TMTTF)${}_2$-$X$ organic crystals
• Exploring the structural , electronic and magnetic properties of cation ordered 3d-5d double perovskite Bi${}_2$FeReO${}_6$ and Bi${}_2$FeIrO${}_6$ thin-films from first-principles
• Density Functional Theory for Superconductors with Particle-hole Asymmetric Electronic Structure
• A stable path to ferromagnetic hydrogenated graphene growth
• Downfolding electron-phonon Hamiltonians from ab-initio calculations: application to K${}_3$Picene
• Strong exciton regulation of Raman scattering in monolayer dichalcogenides
• Plasmonically assisted channels of photoemission from metals
• Insulating titanium oxynitride for visible light photocatalysis
• Electronic band structure of rhenium dichalcogenides
• Role of Zirconium Conversion Coating in Corrosion Performance of Aluminum Alloys: An Integrated First-Principles and Multiphysics Modeling Approach
• First-principles investigation of incipient ferroelectric trends of rutile TiO${}_2$ in bulk and at the (110) surface
• Modeling the Ga/As binary system across temperaturesand compositions from first principles
• Surface Piezoelectricity of (0001) Sapphire
• Rubidium superoxide: a p-electron Mott insulator
• Unexpected Electron Transport Suppression in a Heterostructures Graphene MoS2 Multiple Field-Effect Transistor Architecture
• Topological edge and corner states and fractional corner charges in blue phosphorene
• High Pressure Structure and Decomposition of MoS${}_2$
• La${}_2$O${}_3$Fe${}_2$Se${}_2$, a Mott insulator on the brink of orbital-selective metalization
• Quantum simulations of Fermionic Hamiltonians with efficient encoding and ansatz schemes
• Electronic, dielectric and optical properties of two dimensional and bulk ice: a multi-scale simulation study
• Quantum Confinement and Electronic Structure at the Surface of van der Waals Ferroelectric α-In${}_2$Se${}_3$
• $\beta$-RhPb${}_2$, a topological superconductor candidate
• X-ray Magnetic and Natural Circular Dichroism from first principles: Calculation of K- and L1-edge spectra
• Electronic Structure Evolution during the Growth of Graphene Nanoribbons on Au(110)
• Hopping-resolved electron-phonon coupling in bilayer graphene
• Spontaneous spin-valley polarization in NbSe2 at a van der Waals interface
• Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW
• Competition of defect ordering and site disproportionation in strained LaCoO${}_3$ on SrTiO${}_3$(001)
• Numerical integration for ab initio many-electron self energy calculations within the GW approximation
• Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
• Deep subwavelength thermal switch via resonant coupling in monolayer hexagonal boron nitride
• Tree based machine learning framework for predicting ground state energies of molecules
• Exotic Magnetism and Spin-Orbit Assisted Mott Insulating State in a $3d-5d$ Double Perovskite
• Bismuth iron garnet: ab initio study of electronic properties
• Anhamonic finite temperature effects on the Raman and Infrared spectra to determine the crystal structure phase III of solid molecular hydrogen
• Functional Approach to Electrodynamics of Media
• First-principles theory of giant Rashba-like spin-splitting in bulk ferroelectrics
• Bond disorder and breakdown of ballistic heat transport in the spin-1/2 antiferromagnetic Heisenberg chain as seen in Ca-doped SrCuO2
• Multi-code Benchmark on Simulated Ti K-edge X-ray Absorption Spectra of Ti-O Compounds
• Thermal Expansion in Dispersion-Bound Molecular Crystals
• Nonlocal Machine-Learned Exchange Functional for Molecules and Solids
• Enhanced Thermoelectric Properties in a New Silicon Crystal Si24 with Intrinsic Nanoscale Porous Structure
• Two-dimensional multiferroic metal with voltage-tunable magnetization and metallicity
• Absence of Metallization in Solid Molecular Hydrogen
• Ultrafast relaxation of symmetry-breaking photo-induced atomic forces
• Importance of the catalytic effect of the substrate in the functionality of lubricant additives: the case of MoDTC
• Infrared spectra in amorphous alumina: a combined ab initio and experimental study
• Two limit cases of twisted hBN bilayers and their excitonic response
• Sensory organ like response determines the magnetism of zigzag-edged honeycomb nanoribbons
• Superhard and Superconducting B6C
• An efficient method for grand-canonical twist averaging in quantum Monte Carlo calculations
• Stabilization of tetragonal/cubic phase in Fe doped Zirconia grown by atomic layer deposition
• Computational study of Electron Paramagnetic Resonance parameters for Mg and Zn impurities in $\beta$-Ga${}_2$O${}_3$
• Sr-induced dipole scatter in BST: Insights from MD simulations using a transferable bond valence-based interatomic potential
• Fractionalization on the Surface: Is Type-II Terminated $1T$-TaS${}_2$ Surface an Anomalously Realized Spin Liquid?
• Strong two-dimensional plasmon in Li-intercalated hexagonal boron-nitride film with low damping
• Efficient technique for ab-initio calculation of magnetocrystalline anisotropy energy
• Tunable Photodetectors via in situ Thermal Conversion of TiS${}_3$ to TiO${}_2$
• Lattice mismatch as the descriptor of segregation, stability and reactivity of supported thin catalyst films
• Multipole polaron in the devil's staircase of CeSb
• Laser-Controlled Charge Transfer in a Two-Dimensional Organic/Inorganic Optical Coherent Nanojunction
• Visualization of dark excitons in semiconductor monolayers for high-sensitivity strain sensing
• Derivation of the spin Hamiltonians for Fe in MgO
• Electron-phonon coupling and superconductivity in an alkaline earth hydride CaH${}_6$ at high pressures
• Pressure induced Hydrogen-Hydrogen interaction in metallic FeH revealed by NMR
• Tunnel-Field-Effect Spin Filter from Two-Dimensional Antiferromagnetic Stanene
• phq: a Fortran code to compute phonon quasiparticle properties and dispersions
• Topological insulators in the NaCaBi family with large SOC gaps
• Thermoelectric calculations of ring-shaped bands in two-dimensional Bi${}_2$Te${}_3$, Bi${}_2$Se${}_3$ and Sb${}_2$Te${}_3$: a comparison of simple scattering approximations
• Ab initio study of electromagnatic modes in two-dimensional semiconductors: Application to doped phosphorene
• Phonon order and reststrahlen bands of polar vibrations in crystals with monoclinic symmetry
• Direct writing of heterostructures in single atomically precise graphene nanoribbons
• VASP2KP: kp models and Lande g-factors from ab initio calculations
• Anisotropic Correlated Electronic Structure of Colossal Thermopower Marcasite FeSb${}_2$
• Weyl nodal line induced pairing in Ising superconductor and high critical field
• Phonon hydrodynamics in crystalline GeTe at low temperature
• Optical anisotropy of the Jeff = 1/2 Mott insulator Sr2IrO4
• Efficient full frequency GW for metals using a multipole approach for the dielectric screening
• Crystal structure search and electronic properties of alkali doped phenanthrene and picene
• Non-Equilibrium Phonon Transport Across Nanoscale Interfaces
• Prediction of superconductivity and topological aspects in single-layer $\beta$-Bi${}_2$Pd
• Film structure of epitaxial graphene oxide on SiC: Insight on the relationship between interlayer spacing, water content, and intralayer structure
• Quantum simulation of battery materials using ionic pseudopotentials
• Tailoring band-structure and band-filling in a simple cubic (IV, III) - VI superconductor
• Optical absorption and emission of silicon nanocrystals: From single to collective response
• Tunable magneto-optical properties in MoS${}_2$ via defect-induced exciton transitions
• Quantum effects in muon spin spectroscopy within the stochastic self-consistent harmonic approximation
• Importance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT
• Efficient DFT+U calculations of ballistic electron transport: Application to Au monatomic chains with a CO impurity
• Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows
• First Principles Quantum Transport with Electron-vibration Interactions: A Maximally Localized Wannier Function Approach
• Transport properties of organic Dirac electron system α-(BEDT-TSeF)${}_2$I${}_3$
• On the sign of the linear magnetoelectric coefficient in Cr${}_2$O${}_3$
• Effect of Doping on the phase stability and Superconductivity in LaH10
• MSene: A new large family of two-dimensional transition metal sulfide with MXene structure
• Magnetic states of the five-orbital Hubbard model for one-dimensional iron-based superconductors
• Why Mercury is a superconductor
• Observation of gapless nodal-line states in NdSbTe
• Enhanced thermoelectric performance in Ca substituted Sr3SnO
• Graphene Oxide as an Optimal Candidate Material for Methane Storage
• Achieving Minimal Heat Conductivity by Ballistic Confinement in Phononic Metalattices
• Large shift current, $\pi$ Zak phase and unconventional nature in Se and Te
• Wannier Function Perturbation Theory: Localized Representation and Interpolation of Wavefunction Perturbation
• Many-body calculations for periodic materials via quantum machine learning
• Ab initio Modelling of the Early Stages of Precipitation in Al-6000 Alloys
• Thermal conductivity of Bi${}_2$Se${}_3$ from bulk to thin films: theory and experiment
• Electronic structure of charged bilayer and trilayer phosphorene
• Machine Learning Diffusion Monte Carlo Energies
• Thermoelectric properties of Bi2O2Se single crystals
• Magnetic inhomogeneity on a triangular lattice: the magnetic-exchange versus the elastic energy and the role of disorder
• Self-organised quantum dots in marginally twisted MoSe${}_2$/WSe${}_2$ and MoS${}_2$/WS${}_2$ bilayers
• Phonon Fingerprints of CsPb2Br5 Single Crystals
• Substrate-controlled dynamics of spin qubits in low dimensional van-der-Waals materials
• Superconductivity induced by gate-driven hydrogen intercalation in the charge-density-wave compound 1T-TiSe2
• Superconducting incommensurate host-guest phases in compressed elemental sulfur
• Orbital-free extension to Kohn-Sham density functional theory equation of state calculations: application to silicon dioxide
• Efficient hot carrier dynamics in near-infrared photocatalytic metals
• LDA+U and tight-binding electronic structure of InN nanowires
• Local-field effects in silicon nanoclusters
• Excitonic Absorption Signatures of Twisted Bilayer WSe${}_2$ by Electron Energy-Loss Spectroscopy
• On the superconducting nature of the Bi-II phase of elemental Bismuth
• Resonant Band Engineering of Ferroelectric Tunnel Junctions
• Optical properties of the iron-pnictide analog BaMn2As2
• turboMagnon -- A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
• Anisotropy, band-to-band transitions, phonon modes, and oxidation properties of cobalt-oxide core-shell slanted columnar thin films
• Strong magnetic proximity effect in Van der Waals heterostructures driven by direct hybridization
• Proposal for a bulk material based on a monolayer FeSe on SrTiO3 high-temperature superconductor
• Epitaxial strain control of hole-doping induced phases in a multiferroic Mott insulator Bi2FeCrO6
• Pricing Schemes for Energy-Efficient HPC Systems: Design and Exploration
• Hydrogen transport in superionic system Rb3H(SeO4)2: a revised cooperative migration mechanism
• Van der Waals effects on grazing incidence fast atom diffraction for H/LiF(001)
• Magnetic and structural properties of Ni-substituted magnetoelectric Co${}_4$Nb${}_2$O${}_9$
• Origin of space-separated charges in photoexcited organic heterojunctions on ultrafast time scales
• Dynamical conductivity in multiply-degenerate point-nodal semimetal CoSi
• Energy scaling law for nanostructured materials
• Many-body electronic structure of LaScO${}_3$ by real space quantum Monte Carlo
• A theory of the strain-dependent critical field in Nb3Sn, based on anharmonic phonon generation
• Self-Optimized Superconductivity Attainable by Interlayer Phase Separation at Cuprate Interfaces
• Detection of topological phase transitions through entropy measurements: the case of germanene
• Anomalous Phonon-mode Dependence in Polarized Raman Spectroscopy of Topological Weyl Semimetal TaP
• Novel magnesium borides and their superconductivity
• Interplay of growth mode and thermally induced spin accumulation in epitaxial Al/Co${}_2$TiSi/Al and Al/Co${}_2$TiGe/Al contacts
• Control of hidden ground-state order in NdNiO${}_3$ superlattices
• Ionic Diffusion and Electronic Transport in Eldfellite Na${}_x$Fe(SO${}_4$)${}_2$
• Epitaxial Strain-Dependence of Band Gaps in Oxynitrides compared to Oxides
• Formation and observation of a quasi-two-dimensional $d_{xy}$ electron liquid in epitaxially stabilized Sr${}_{2-x}$La${}_x$TiO${}_4$ thin films
• Donor-Acceptor Pairs in Wide-Bandgap Semiconductors for Quantum Technology Applications
• First-principles study of the superconductivity in LaO
• Theory of shallow and deep boron defects in 4H-SiC
• Ab initio investigation of magnetic ordering in the double perovskite Sr${}_2$NiWO${}_6$
• Quantum-continuum calculation of the surface states and electrical response of silicon in solution
• (Ga,Mn)As under pressure: a first-principles investigation
• Transition to metallization in warm dense helium-hydrogen mixtures using stochastic density functional theory within the Kubo-Greenwood formalism
• Electron-phonon interaction and point contact enhanced superconductivity in trigonal PtBi2
• Molecular Polarizability of Water from the Local Dielectric Response Theory
• First-principles analysis of intravalley and intervalley electron-phonon scattering in thermoelectric materials
• The role of Coulomb correlation in charge density wave of CuTe
• Polarization-controlled modulation doping of a ferroelectric from first principles
• Prediction of (TiO2)x(Cu2O)y Alloys for Photoelectrochemical Water Splitting
• The ground state of a spin-crossover molecule calculated by diffusion Monte Carlo
• Electronic and optical properties of SnX2(X=S, Se)-InSe van der Waals heterostructures from first- principle calculations
• A Local Representation of the Electronic Dielectric Response Function
• Understanding the origin of bandgap problem in transition and post-transition metal oxides
• Electron-doped organics: Charge-disproportionate insulators and Hubbard-Fröhlich metals
• Engineering Quantum Spin Hall Effect in Graphene Nanoribbons via Edge Functionalization
• Long living carriers in a strong electron-phonon interacting two-dimensional doped semiconductor
• Defects of the Crystal Structure and Jahn-Teller distortion in BiMnO3
• Stable Charged Antiparallel Domain Walls in Hyperferroelectrics
• Full correlation single-particle positron potentials for a positron and a positronium interacting with atoms
• First principles design of 2 dimensional Nickel dichalcogenide Janus materials NiXY (X,Y=S,Se,Te)
• Emergence of large non-adiabatic effects induced by the electron-phonon interaction on the complex vibrational quasi-particle spectrum of the doped monolayer MoS${}_2$
• Tunable induced magnetic moment and in-plane conductance of graphene in Ni/graphene/Ni nano-spin-valve-like structure: a first principles study
• Magnetism in amorphous carbon
• Paramagnon dispersion in $\beta$-FeSe observed by Fe $L$-edge resonant inelastic x-ray scattering
• Predicted High-Pressure Hot Superconductivity in Li${}_2$CaH${}_{16}$ and Li${}_2$CaH${}_{17}$ Phases that Resemble the Type-II Clathrate Structure
• Simple way to apply nonlocal van der Waals functionals within all-electron methods
• Magnetocrystalline anisotropy of Fe and Co slabs and clusters on SrTiO$\_3$ by first-principles
• Ab initio Derivation of Low-Energy Hamiltonians for Systems with Strong Spin-Orbit Interaction and Its Application to Ca5Ir3O12
• Description of resonant inelastic x-ray scattering in correlated metals
• Enhanced ferromagnetism in cylindrically confined MnAs nanocrystals embedded in wurtzite GaAs nanowire shells
• Computational study of structural, elastic, electronic, phonon dispersion relation and thermodynamic properties of orthorhombic CaZrS${}_3$ for optoelectronic applications
• Excitonic response in TMD heterostructures from first-principles: impact of stacking, twisting, and interlayer distance
• Iridium 5$\text{d}$-electron driven superconductivity in ThIr${}_3$
• Gate modulation of the long-range magnetic order in a vanadium-doped WSe2 semiconductor
• Forces and atomic relaxations in the pSIC approach with ultrasoft pseudopotentials
• Hole-Doping Effect on Superconductivity in Compressed CeH${}_9$ at High Pressure
• Phonon limited thermoelectric transport in Pb
• A light-induced Weyl semiconductor-to-metal transition mediated by Peierls instability
• Methylbenzenes on graphene
• Phonon Hall effect with first-principles calculations
• Platinum-based Catalysts for Oxygen Reduction Reaction simulated with a Quantum Computer
• A simple descriptor for energetics at fcc-bcc metal interfaces
• Broken-symmetry magnetic phases in two-dimensional triangulene crystals
• Deep learning of spectra: Predicting the dielectric function of semiconductors
• Possible multigap Type-I superconductivity in the layered Boride RuB${}_2$
• DFT study of itinerant ferromagnetism in $p$-doped monolayers of MoS${}_2$
• Molecular and Ionic Dipole Effects on the Electronic Properties of Si/SiO2 Grafted Alkylamine Monolayers
• Realization of anisotropic compass model on the diamond lattice of Cu${}^{2+}$ in CuAl${}_2$O${}_4$
• Optical and thermal characterization of a group-III nitride semiconductor membrane by microphotoluminescence spectroscopy and Raman thermometry
• Interplay between lattice, orbital, and magnetic degrees of freedom in the chain-polymer Cu(II) breathing crystals
• Benchmarking van der Waals-treated DFT: The case of hexagonal boron nitride and graphene on Ir(111)
• Carbon sp chains in graphene nanoholes
• Experimental evidence for pressure-induced first order transition in cerium nitride from B1 to B10 structure type
• Chemical Bonding in Metallic Glasses from Machine Learning and Crystal Orbital Hamilton Population
• Strain Engineering of Spin and Rashba properties in Group-III Monochalcogenide MX (M=Ga, In and X=S, Se, Te) Monolayer
• Spatial segregation of substitutional B atoms in graphene patterned by the moiré superlattice on Ir(111)
• Quantum Confinement of Electron-Phonon Coupling in Graphene Quantum Dots
• Giant enhancement of exciton radiative lifetime by ferroelectric polarization: The case of monolayer TiOCl${}_2$
• Redox chemistry and metal-insulator transitions intertwined in a nano-porous material
• Superconductivity in sodium-doped T-carbon
• Neutron scattering from local magnetoelectric multipoles: a combined theoretical, computational, and experimental perspective
• Electronic properties of bismuth nanostructures
• Electrolytes for Li-ion all-solid-state batteries: a first-principles comparative study of Li10GeP2O12 and Li10GeP2S12 in the LISICON and LGPS phases
• Electrochemical oxidation of CO on Cu single crystals under alkaline conditions
• Spin Jahn-Teller antiferromagnetism in CoTi${}_2$O${}_5$
• Electron and phonon interactions and transport in ultra-high-temperature ceramic ZrC
• Importance of van der Waals interaction on structural, vibrational, and thermodynamics properties of NaCl
• High-temperature superconductivity in Li${}_2$AuH${}_6$ mediated by strong electron-phonon coupling under ambient pressure
• Material design of indium based compounds: possible candidates for charge, valence, and bond disproportionation and superconductivity
• The wavefunction reconstruction effects in calculation of DM-induced electronic transition in semiconductor targets
• Magneto-orbital effect without spin-orbit interactions --- noncentrosymmetric zeolite-templated carbon structure
• Universal enhancement of superconductivity in two dimensional semiconductors at low doping by electron-electron interaction
• Equations of state and stability of MgSiO${}_3$ perovskite and post-perovskite phases from quantum Monte Carlo simulations
• Improper s-wave symmetry for the electronic pairing in iron-based superconductors by first-principles calculation
• Self-consistent tight-binding description of Dirac points moving and merging in two dimensional optical lattices
• Optical conductivity of hydrogenated graphene from first principles
• Quantum spin Hall effect in rutile-based oxide multilayers
• Generator of Neural Network Potential for Molecular Dynamics: Constructing Robust and Accurate Potentials with Active Learning for Nanosecond-scale Simulations
• Reversible magnetism switching in graphene-based systems via the decoration of photochromic molecules
• Lattice dynamics of KNi2Se2
• Quasi-two-dimensional Bose-Einstein condensation of spin triplets in dimerized quantum magnet Ba${}_2$CuSi${}_2$O${}_6$Cl${}_2$
• Energy of Ni/Ni${}_3$Al Interface: a Temperature-Dependent Theoretical Study
• CuSe-based layered compound Bi${}_2$YO${}_4$Cu${}_2$Se${}_2$ as a quasi-two-dimensional metal
• Pressure-induced phase transition and superconductivity in YBa2Cu4O8
• Introduction to High-Resolution Inelastic X-Ray Scattering
• Self-compensation in phosphorus-doped CdTe
• Control of charge-spin interconversion in van der Waals heterostructures with chiral charge density waves
• Prediction of stable nanoscale skyrmions in monolayer Fe${}_5$GeTe${}_2$
• Band structure and charge doping effects of potassium-adsorbed FeSe/SrTiO3 system
• Near-infrared luminescence in bismuth-doped TlCl crystal
• Evolution of Band Topology by Competing Band Overlap and Spin-Orbit Coupling: Twin Dirac Cones in Ba${}_3$SnO as a Prototype
• Chemical-substitution-driven giant anomalous Hall and Nernst effects in magnetic cubic Heusler compounds
• Benchmarking density functional theory on the prediction of antiferromagnetic transition temperatures
• Ternary superconducting hydrides in the La-Mg-H system
• Formation, stability, and highly nonlinear optical response of excitons to intense light fields interacting with two-dimensional materials
• Revealing Ultrafast Phonon Mediated Inter-Valley Scattering through Transient Absorption and High Harmonic Spectroscopies
• Raman Study of Layered Breathing Kagome Lattice Semiconductor Nb3Cl8
• Superconductivity and magnetism in the surface states of ABC-stacked multilayer graphene
• Probabilistic forecast of nonlinear dynamical systems with uncertainty quantification
• Xsorb: a software for identifying the most stable adsorption configuration and energy of a molecule on a crystal surface
• Collinear Rashba-Edelstein effect in non-magnetic chiral materials
• PYATB: An Efficient Python Package for Electronic Structure Calculations Using Ab Initio Tight-Binding Model
• Flat-band optical phonons in twisted bilayer graphene
• Superconductivity and strain-enhanced phase stability of Janus tungsten chalcogenide hydride monolayers
• Graphene oxide and adsorption of chloroform: a density functional study
• Screening in a two-band model for superconducting infinite-layer nickelate
• Direction-Dependent Lateral Domain Walls in Ferroelectric Hafnium Zirconium Oxide and their Gradient Energy Coefficients: A First Principles Study
• Family of binary transition metal pnictide superconductors
• Polaronic Optical Transitions in Hematite ($\alpha -F{e}_2{O}_3$) Revealed by First-Principles Electron-Phonon Coupling
• Emerging giant resonant exciton induced by Ta-substitution in anatase TiO${}_2$: a tunable correlation effect
• The intrinsic ferromagnetism of two-dimensional (2D) MnO${}_2$ revisited: A many-body Quantum Monte Carlo and DFT+U study
• Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs
• Tight-Binding Bandstructure of $\beta -$ and $\alpha -$ phase Ga${}_2$O${}_3$ and Al${}_2$O${}_3$
• Machine Learning for compositional disorder: A Comparison Between Different Descriptors and Machine Learning Frameworks
• Structural and Dynamic Properties of Solvated Hydroxide and Hydronium Ions in Water from Ab Initio Modeling
• Momentum-Space Spin Antivortex and Spin Transport in Monolayer Pb
• Range-Separated Hybrid Functionals for Mixed-Dimensional Heterojunctions: Application to Phthalocyanines/MoS2
• Tunable electronic and magnetic properties of thin Nb${}_3$I${}_8$ nanofilms: interplay between strain and thickness
• The microscopic origin of anomalous properties of ice relies on the strong quantum anharmonic regime of atomic vibrations
• Ultrafast adsorbate excitation probed with sub-ps resolution XAS
• Two-dimensional weak-type topological insulators in inversion symmetric crystals
• Formation of an electron-phonon bi-fluid in bulk antimony
• Ab initio study of the nonlinear optical properties and d.c. photocurrent of the Weyl semimetal TaIrTe${}_4$
• Thermal neutron cross sections of amino acids from average contributions of functional groups
• Rare-earth-free ferrimagnetic Mn4N sub-20 nm thin films as high-temperature spintronic material
• Thermally driven anomalous Hall effect transitions in FeRh
• Tuning the lattice thermal conductivity in Bismuth Telluride through Cr-doping
• Enhanced interlayer interactions in Ni-doped MoS${}_2$, and structural and electronic signatures of doping site
• Proton dynamics in high-pressure ice-VII from density functional theory
• Spin-density, charge- and bond-disproportionation wave instability in hole-doped infinite-layer $R$NiO${}_2$
• Intrinsic and extrinsic spin-orbit coupling and spin relaxation in monolayer PtSe${}_2$
• Oxidation states, Thouless' pumps, and non-trivial ionic transport in non-stoichiometric electrolytes
• Noncollinear magnetism in two-dimensional CrTe${}_2$
• Impact of the lattice on magnetic properties and possible spin nematicity in the S=1 triangular antiferromagnet NiGa${}_2$S${}_4$
• Unusually strong lateral interaction in the CO overlayer in phosphorene-based systems
• Vibrational coherent control of localized d-d electronic excitation
• Solving the Bethe-Salpeter Equation on a Subspace: Approximations and Consequences for Low-dimensional Materials
• The influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical spectra of hexagonal boron nitride
• Automated coordination corrected enthalpies with AFLOW-CCE
• Hybrid-functional electronic structure of multilayer graphene
• Photoinduced renormalization of Dirac states in BaNiS${}_2$
• Ferromagnetic kinetic exchange interaction in magnetic insulators
• Correlation-enhanced electron-phonon coupling and superconductivity in (Ba,K)SbO${}_3$ superconductors
• Interface properties of CsPbBr${}_3$ /CsPbI${}_3$ perovskite heterostructure for solar cell
• Structural, Electronic and Magnetic Properties of Bulk and Epitaxial LaCoO${}_3$ through Diffusion Monte Carlo
• Magnetic, electronic and transport properties of high-pressure-synthesized chiralmagnets Mn${}_{1-x}$Rh${}_x$Ge (B20)
• Theory of thermoelectricity in Mg${}_3$Sb${}_2$ with an energy- and temperature-dependent relaxation time
• Correlated electronic structure, orbital-dependent correlations, and Lifshitz transition in tetragonal FeS
• Symmetry-protected metallic and topological phases in penta-materials
• Understanding High-Field Electron Transport Properties of Monolayer Transition Metal Dichalcogenides and Strain Effects
• Activation of Graphenic Carbon due to Substitutional Doping by Nitrogen: Mechanistic Understanding from First-principles
• Exchange interactions from a nonorthogonal basis set: from bulk ferromagnets to the magnetism in low-dimensional graphene systems
• A three-order-parameter bistable magnetoelectric multiferroic metal
• Understanding the $sp$ magnetism in substitutional doped graphene
• Underlying mechanism of charge transfer in Li-doped MgH${}_{16}$ at high pressure
• Optoelectronic Properties of Amorphous Carbon-Based Nanotube and Nanoscroll
• Large Enhancements in Optical and Piezoelectric Properties in Ferroelectric Zn1-xMgxO Thin Films through Engineering Electronic and Ionic Anharmonicities
• Faster Exact Exchange in Periodic Systems using Single-precision Arithmetic
• Study of BC${}_{14}$N-bilayer graphene: Effects of atomic spacing and interatomic interaction between B and N atoms
• Excitonic properties of F-centers in $\alpha$-alumina from First Principles Calculation
• Topological superconductivity and large spin Hall effect in the kagome family Ti6X4 (X = Bi, Sb, Pb, Tl, In)
• Hot electron cooling in InSb probed by ultrafast time-resolved terahertz cyclotron resonance
• High Temperature Electronic Structure with KKR
• Theory of Ferroelectric ZrO${}_2$ Monolayers on Si
• First-principles investigation of Sc-III/IV under High Pressure
• NMR relaxation rates of quadrupolar aqueous ions from classical molecular dynamics using force-field specific Sternheimer factors
• Diffusion Monte Carlo Study of the O${}_2$ Adsorption on a Single Layer Graphene
• Magnetically induced polarization in centrosymmetric bonds
• vdW-DF-ahcx: a range-separated van der Waals density functional hybrid
• Leveraging Electron-Phonon Interaction to Enhance Thermoelectric Power Factor in Graphene-Like Semimetals
• Ultrafast carrier phonon dynamics in NaOH-reacted graphite oxide film
• Anomalous Workfunction Anisotropy in Ternary Acetylides
• First-principles study of the lattice instabilities in Mn${}_2$Ni{\it X} ({\it X}= Al, Ga, In, Sn) magnetic shape memory alloys
• First-principles-based screening method for resistivity scaling of anisotropic metals
• Functional extrapolations to tame unbound anions in density-functional theory calculations
• Advances in Quantum Defect Embedding Theory
• Prediction of Nontrivial Band Topology and Superconductivity in Mg${}_2$Pb
• Solid argon as a possible substrate for quasi-freestanding silicene
• Probing anharmonic phonons by quantum correlators: A path integral approach
• Strain-induced polar discontinuities in two-dimensional materials from combined first-principles and Schrödinger-Poisson simulations
• Nodeless superconductivity in the centro- and noncentrosymmetric rhenium-boron superconductors
• Electronic properties of the partially hydrogenated armchair carbon nanotubes
• Finite-size correction in many-body electronic structure calculations of magnetic systems
• Mechanical Response of Pentadiamond: A DFT and Molecular Dynamics Study
• Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes
• Valley-Filling Instability and Critical Magnetic Field for Interaction-Enhanced Zeeman Response in Doped WSe${}_2$ Monolayers
• Spin-orbit-derived giant magnetoresistance in a layered magnetic semiconductor AgCrSe2
• Oxygen Reduction Reaction on Single-Atom Catalysts From Density Functional Theory Calculations Combined with an Implicit Solvation Model
• Phonon-mode specific contributions to room-temperature superconductivity in atomic hydrogen at high pressures
• Untwinned YBa${}_2$Cu${}_3$O${}_{7-\delta }$ thin films on MgO substrates: a platform to study strain effects on the local orders in cuprates
• Magnetic states of MnP: muon-spin rotation studies
• Superconductivity in the parent infinite-layer nickelate NdNiO${}_2$
• High T${}_C$ ferromagnetic inverse Heusler alloys: A comparative study of Fe${}_2$RhSi and Fe${}_2$RhGe
• Calculation of model Hamiltonian parameters for LaMnO_3 using maximally localized Wannier functions
• High-pressure synthesis of superconducting Sn${}_3$S${}_4$ using diamond anvil cell with boron-doped diamond heater
• Optical conductivity of ABA stacked graphene trilayer: mid-IR resonance due to band nesting
• First-principles DFT + GW study of the Te antisite in CdTe
• First principles analysis of precipitation in Mg-Zn alloys
• Hellmann-Feynman Forces within the DFT+U in Wannier functions basis
• Evidence for multiband superconductivity and charge density waves in Ni-doped ZrTe${}_2$
• Strain-tunable in-plane ferroelectricity and lateral tunnel junction in monolayer group-IV monochalcogenides
• Insights to negative differential resistance in \texorpdfstring{MoS\textsubscript{2}}{MoS2} Esaki diodes: a first-principles perspective
• Anomalous molecular orbital variation upon adsorption on wide band gap insulator
• Ideal near-Dirac triple-point semimetal in III-V semiconductor alloys
• Structure of the glass-forming metallic liquids by ab-initio and classical molecular dynamics, a case study: quenching the Cu60Ti20Zr20 alloy
• Magnetic and electronic structure of the topological semimetal YbMnSb${}_2$
• First-Principles Study on Material Properties and Stability of Inorganic Halide Perovskite Solid Solutions CsPb(I${}_{1-x}$Br${}_x$)${}_3$ towards High Performance Perovskite Solar Cells
• High-pressure effects on isotropic superconductivity in the iron-free layered pnictide superconductor BaPd2As2
• Ultra-high pressure disordered eight-coordinated phase of Mg${}_2$GeO${}_4$: Analogue for super-Earth mantles
• Migration of Mg and other interstitial metal dopants in GaN
• Two dimensional LiMgAs; a novel Topological Quantum Catalyst for Hydrogen Evolution Reaction
• Strain Fields and the Electronic Structure of Antiferromagnetic CrN
• Breathing bands due to molecular order in CH3NH3PbI3
• Tetracene ultrathin film growth on silicon
• Observation of helimagnetism in the candidate ferroelectric CrI${}_2$
• Superconductivity of $\beta$-Gallium
• Bias-dependent diffusion of H${}_2$O molecules on an Al(111) surface
• Superconductivity in CeBeH${}_8$ and CeBH${}_8$ at moderate pressures
• Ferroelectric control of charge-to-spin conversion in WTe${}_2$
• Boron phosphide as a \emph{p}-type transparent conductor: optical absorption and transport through electron-phonon coupling
• Superconductivity in a layered cobalt oxychalcogenide Na${}_2$CoSe${}_2$O with a triangular lattice
• Band structure, superconductivity and polytypism in AuSn${}_4$
• Efficient method to calculate the electron-phonon coupling constant and superconducting transition temperature
• Superconducting LaP2H2 with graphenelike phosphorus layers
• Error Cancellation in Diffusion Monte Carlo Calculations of Surface Chemistry
• Imaginary phonon modes and phonon-mediated superconductivity in Y2C3
• Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: the magnetic case
• Impurity induced topological phase transitions in Cd${}_3$As${}_2$ and Na${}_3$Bi Dirac semimetals
• Theory of coherent phonons coupled to excitons
• Dirac fermions at high-index surfaces of bismuth chalcogenide topological insulator nanostructures
• Quantum-mechanical effects in photoluminescence from thin crystalline gold films
• \textit{Ab initio} study on spin fluctuations of itinerant kagome magnet FeSn
• $GW$ study of pressure-induced topological insulator transition in group IV-tellurides
• Oxygen vacancy formation and electronic reconstruction in strained LaNiO${}_3$ and LaNiO${}_3$/LaAlO${}_3$ superlattices
• QuantumDynamics.jl: A modular approach to simulations of dynamics of open quantum systems
• Critical behavior of the insulator-to-metal transition in Te-hyperdoped Si
• First-principles method to study near-field radiative heat transfer
• Interband tunneling effects on materials transport properties using the first principles Wigner distribution
• Superconducting phase above room temperature in lutetium-beryllium hydrides at high pressures
• Coulomb interactions and conventional superconductivity: when going beyond the random phase approximation is essential
• Diversity of Radial Spin Textures in Chiral Materials
• Onsite and intersite electronic correlations in the Hubbard model for halide perovskites
• Imposing Correct Jellium Response Is Key to Predict the Density Response by Orbital-Free DFT
• Anisotropic spin-polarized conductivity in collinear altermagnets
• On the calculation of the stress tensor in real-space Kohn-Sham Density Functional Theory
• The thermodynamic and kinetic properties of hydrogen dimers on graphene
• Detailed structural and topological analysis of SnBi2Te4 single crystal
• Orbital disproportionation of electronic density - a universal feature of alkali-doped fullerides
• Identification of large polarons and exciton polarons in rutile and anatase polymorphs of titanium dioxide
• Ab initio framework for systems with helical symmetry: theory, numerical implementation and applications to torsional deformations in nanostructures
• Hybridization driving distortions and multiferroicity in rare-earth nickelates
• Twisted-bilayer FeSe and the Fe-based superlattices
• Momentum-resolved electronic structures and strong electronic correlations in graphene-like nitride superconductors
• Dark Matter Direct Detection with Quantum Dots
• Local polarization in oxygen-deficient LaMnO${}_3$ induced by charge localization in the Jahn-Teller distorted structure
• Light-Induced Nonthermal Phase Transition to the Topological Crystalline Insulator State in SnSe
• Van der Waals Interactions in DFT using Wannier Functions without empirical parameters
• A Quantum-Mechanics Molecular-Mechanics scheme for extended systems
• Structural Diversity and Superconductivity in S-P-H Ternary Hydrides Under Pressure
• Pressure Induced Enhancement of Superconductivity in LaRu2P2
• Chemical Trend of Superconducting Transition Temperature in Hole-doped Delafossite of CuAlO_2, AgAlO_2 and AuAlO_2
• Electron correlations rule the phonon-driven instability in single layer TiSe${}_2$
• Prediction of high-Tc superconductivity under submegabar pressure in ternary actinium borohydrides
• Two-Dimensional Bose-Hubbard Model for Helium on Graphene
• PBE-GGA Predicts the B8$\leftrightarrow$B2 Phase Boundary of FeO at Earth's Core Conditions
• Computational search for Dirac and Weyl nodes in $f$-electon antiperovskites
• Pressure-induced superconductivity in weak topological insulator BiSe
• Manipulating the symmetry of photon-dressed electronic states
• Phonons in MoSe2/WSe2 van der Waals heterobilayer
• High thermoelectric figure of merit and thermopower in layered perovskite oxides
• Ferroelectric tuning of superconductivity and band topology in a two-dimensional heterobilayer
• Hot carrier-assisted switching of the electron-phonon interaction in 1$T$-VSe${}_2$
• Two Distinct Charge Density Wave Orders and Emergent Superconductivity in Pressurized CuTe
• A Unified Picture of Lattice Instabilities in Metallic Transition Metal Dichalcogenides
• Topological phases in Bi/Sb planar and buckled honeycomb monolayers
• Potential Skyrmion Host Fe(IO3)3: Connecting Stereo-active Lone-Pair Electron Effects to the Dzyaloshinskii-Moriya Interaction
• Visualizing the mixed bonding properties of liquid boron with high resolution Compton scattering
• On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS${}_3$ and CrI${}_3$
• Longitudinal and transverse spin relaxation times of magnetic single adatoms: an ab initio analysis
• Charge transfer at hybrid inorganic-organic interfaces
• Unconventional phase III of high-pressure solid hydrogen
• On the dynamical stability of copper-doped lead apatite
• Quantum Monte Carlo Compton profiles of solid and liquid lithium
• Role of the rare-earth doping on the multiferroic properties of BaTiO${}_3$: First-principles calculation
• Dynamical exciton condensates in biased electron-hole bilayers
• First-principles theory of electron-spin fluctuation coupling and superconducting instabilities in iron selenide
• Conversion of the stacking orientation of bilayer graphene due to \break the interaction of BN-dopants
• Three-dimensional graphdiyne as a topological nodal-line semimetal
• Diffusion of fluorine adatoms on doped graphene
• Quantum Simulation of Realistic Materials in First Quantization Using Non-local Pseudopotentials
• In-medium screening effects for the Galactic halo and solar-reflected dark matter detection in semiconductor targets
• Theoretical prediction of Jahn-Teller distortions and orbital ordering in Cs2CuCl2Br2
• Anomalous metallic state in quasi-two-dimensional BaNiS${}_2$
• Electric control of spin injection into a ferroelectric semiconductor
• First Principles NMR Study of Fluorapatite under Pressure
• Accurately Determining Defect Ionization Energy in Low-Dimensional Semiconductors: Charge Corrected Jellium Model
• Strain Controlled Magnetic and Optical Properties of Monolayer 2H-TaSe${}_2$
• Topological and nodal superconductor kagome magnesium triboride
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• Protective layer enhanced the stability and superconductivity of tailored antimonene bilayer
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• The role of metastability in enhancing water-oxidation activity
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• Computing Optical Properties of Ultra-thin Crystals
• The anomalous antiferromagnetic topological phase in pressurized SmB6
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• IsoME: Streamlining High-Precision Eliashberg Calculations
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• A Reactive Force Field Approach to Modeling Corrosion of NiCr Alloys in Molten FLiNaK Salts
• Machine learning guided discovery of superconducting calcium borocarbides
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• Magnetic phase transitions and superconductivity in strained FeTe
• Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation
• Ultrafast creation of a light induced semimetallic state in strongly excited 1T-TiSe${}_2$
• Temperature independent band structure of WTe2 as observed from ARPES
• Simulation of XANES spectroscopy and the calculation of total energies for N-heterocyclic carbenes on Au(111)
• Modeling the electronic structure of organic materials: A solid-state physicist's perspective
• Charge-induced electrochemical actuation of armchair carbon nanotube bundles
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• Data-driven analysis of the electronic-structure factors controlling the work functions of perovskite oxides
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• Absence of proton tunneling during the hydrogen bond symmetrization in $\delta$-AlOOH
• GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code
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• Theoretical investigation of twin boundaries in WO${}_3$: Structure, properties and implications for superconductivity
• Electronic structure, electron-phonon coupling and superconductivity in noncentrosymmetric ThCoC2 from ab initio calculations
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• A first-principles method to calculate fourth-order elastic constants of solid materials
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• First-principles calculations of double resonance Raman spectra for monolayer MoTe${}_2$
• Plasmon modes of bilayer molybdenum disulfide: A density functional study
• Ab initio calculation of the $G$ peak intensity of graphene: Combined study of the laser and Fermi energy dependence and importance of quantum interference effects
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• First-principles Calculations of Raman and Infrared Spectroscopy For Phase Identification and Strain Calibration of Hafnia
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• Strain and screening: Optical properties of a small-diameter carbon nanotube from first principles
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• Neutron scattering study of the high energy graphitic phonons in superconducting CaC${}_6$
• Phonon dispersion and low energy anomaly in CaC${}_6$
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• Tunable two-dimensional Dirac nodal nets
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• Carbon nanotube array as a van der Waals two-dimensional hyperbolic material
• Tuning Superconductivity and Charge Density Wave Order in 2H-TaSe2 by Modulating the Van Hove Singularity
• Dark Matter Substructure under the Electron Scattering Lamppost
• Crystallographic orientation dependence of work function: Carbon adsorption on Au surfaces
• Charge order with unusual star-of-David lattice in monolayer NbTe2
• Principal deuterium Hugoniot via Quantum Monte Carlo and $\Delta$-learning
• Single-point spin Chern number in a supercell framework
• Tunable Electron Transport in Defect-Engineered PdSe${}_2$
• Decoherence of Nuclear Spins in the Proximity of Nitrogen Vacancy Centers in Diamond
• Quantum Mechanical Process of Carbonate Complex Formation and Large Scale Anisotropy in the Adsorption Energy of CO${}_2$ on Anatase TiO${}_2$ (001) Surface
• Colossal anomalous Hall and Nernst effect from the breaking of nodal-line symmetry in Cu2CoSn Weyl semimetal: A first-principles study
• Improper magnetic ferroelectricity of nearly pure electronic nature in cycloidal spiral CaMn${}_7$O${}_{12}$
• Versatile Graphene-Based Platform for Robust Nanobiohybrid Interfaces
• Conversion of La${}_2$Ti${}_2$O${}_7$ to LaTiO${}_2$N via Ammonolysis: An ab-initio Investigation
• Photocarrier thermalization bottleneck in graphene
• Kagome Materials I: SG 191, ScV${}_6$Sn${}_6$. Flat Phonon Soft Modes and Unconventional CDW Formation: Microscopic and Effective Theory
• Highly conductive and complete spin filtering of nickel atomic contacts in a nitrogen atmosphere
• Optimization strategies developed on NiO for Heisenberg exchange coupling calculations using projector augmented wave based first-principles DFT+U+J
• Towards temperature-induced topological phase transition in SnTe: A first principles study
• Origin of Charge Density Wave in Topological Semimetals SrAl4 and EuAl4
• A comprehensive study of complex non-adiabatic exciton dynamics in MoSi${}_2$N${}_4$
• Reproducibility of Hybrid Density Functional Calculations for Equation-of-State Properties and Band Gaps
• Straintronics in Phosphorene: Tensile vs Shear Strains and Their Combinations for Manipulating the Band Gap
• Chemical-Strain Induced Tilted Dirac Nodes in (BEDT-TTF)${}_2$X${}_3$ (X = I, Cl, Br, F) Based Charge-Transfer Salts
• Probing 2D Black Phosphorus by Quantum Capacitance Measurements
• van der Waals forces stabilize low-energy polymorphism in B2O3: Implications for the crystallization anomaly
• Electronic correlations in promising room-temperature superconductor Pb${}_9$Cu(PO${}_4$)${}_6$O: a DFT+DMFT study
• Robust Zeeman-type band splitting in sliding ferroelectrics
• Tuning exciton complexes in twisted bilayer WSe2 at intermediate misorientation
• Kramer doublets, phonons, crystal-field excitations and their coupling in Nd2ZnIrO6
• Unravelling H${}_2$ chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo
• Multiple Dirac Nodes and Symmetry Protected Dirac Nodal Line in Orthorhombic $\alpha$-RhSi
• Blocking of martensitic transition at the nano-scale in the Ti2NiCu wedge
• The optical absorption in indirect semiconductor to semimetal PtSe2 arises from direct transitions
• Phonon collapse and anharmonic melting of the 3D charge-density wave in kagome metals
• High-pressure phase transitions of zinc difluoride up to 55 GPa
• Electronic structure and superconductivity of the non-centrosymmetric Sn${}_4$As${}_3$
• Ferromagnetic ferroelectricity due to the Kugel-Khomskii mechanism of the orbital ordering assisted by atomic Hund's second rule effects
• Excitonic topology and quantum geometry in organic semiconductors
• Efficiency enhancement of black dye-sensitized solar cell by newly synthesized D-$\pi$-A coadsorbents: A theoretical study
• Heat and charge transport in bulk semiconductors with interstitial defects
• Enhancement of thermoelectric figure-of-merit of Graphene upon BN-doping and sample length reduction
• Perturbation theory and thermal transport in mass-disordered alloys: Insights from Green's function methods
• AI and Quantum Computing in Binary Photocatalytic Hydrogen Production
• Optimal interface doping at La_2/3Sr_1/3MnO_3/SrTiO_3(001) heterojunctions for spintronic applications
• Near-IR luminescence in bismuth-doped AgCl crystals
• Metal surface induces strong acoustic plasmons in chemically doped graphene
• Ultrahigh Energy Density Li-ion Batteries Based on Cathodes of 1D Metals with -Li-N-B-N- Repeating Units in alpha-LixBN2 (1<x<3)
• Electronic Structures, Magnetism, and Phonon Spectra in the Metallic Cubic Perovskite BaOsO3
• High-T${}_c$ superconductivity in H${}_3$S: Pressure effects on superconducting critical temperature and Cooper-Pairs Distribution Function
• Crucial role of interfacial $s$-$d$ exchange interaction in the temperature dependence of tunnel magnetoresistance
• First-principles investigations of orthorhombic-cubic phase transition and its effect on thermoelectric properties in cobalt-based ternary alloys
• Breathing distortions in the metallic, antiferromagnetic phase of LaNiO${}_3$
• Heterointerface control over lithium-induced phase transitions in MoS2 heterostructures
• Understanding first order Raman spectra of boron carbides across the homogeneity range
• First principles modeling of exciton-polaritons in polydiacetylene chains
• Stacking and interlayer electron transport in MoS2
• Dynamic Spin Fluctuations in the Frustrated A-site Spinel CuAl2O4
• Quantum Monte Carlo study of positron lifetimes in solids
• Spin-dependent Seebeck effect and huge growth of thermoelectric parameters at band edges in H- and F-doped graphene, free-standing and deposited on 4H-SiC(0001) C-face
• Intrinsic Limits of Charge Carrier Mobilities in Layered Halide Perovskites
• Novel phase of beryllium fluoride at high pressure
• Electronic structure of graphene-nanoribbons on hexagonal boron nitride
• Understanding chiral charge-density wave by frozen chiral phonon
• The impact of valley profile on the mobility and Kerr rotation of transition metal dichalcogenides
• Optical absorption and photoluminescence of single layer boron nitride from a first principles cumulant approach
• Accelerating the Convergence of Auxiliary-Field Quantum Monte Carlo inSolids with Optimized Gaussian Basis Sets
• Edge Saturation effects on the magnetism and band gaps in multilayer graphene ribbons and flakes
• Reliability of two Embedded Atom Models for the Description of Ag@Au Nanoalloys
• Superconductivity in Te-deficient ZrTe${}_2$
• Accelerating superconductor discovery through tempered deep learning of the electron-phonon spectral function
• Data-driven compression of electron-phonon interactions
• Ab initio modeling of superconducting alloys
• Influence of Interface Geometry on Phase Stability and Bandgap Engineering in Boron Nitride substituted Graphene: A Combined First-principles and Monte Carlo Study
• Topologically Protected Wormholes in Type-III Weyl Semimetal Co${}_3$In${}_2$X${}_2$ (X = S, Se)
• Phase Transitions and Superconductivity in Ternary Hydride Li${}_2$SiH${}_6$ at High Pressures
• Electronic structure and transport in amorphous metal oxide and amorphous metal oxy-nitride semiconductors
• Theoretical and experimental study of high-pressure synthesized B20-type compounds Mn${}_{1-x}$(Co,Rh)${}_x$Ge
• Doubling of the superconducting transition temperature in ultra-clean wafer-scale aluminum nanofilms
• Accurate force-field methodology capturing atomic reconstructions in transition metal dichalcogenide moiré systems
• Two-band superconductivity with unconventional pairing symmetry in HfV${}_2$Ga${}_4$
• Broadband optical conductivity of the chiral multifold semimetal PdGa
• Predicted alternative structure for tantalum metal under high pressure and high temperature
• Core level spectra in XPS of pristine and doped graphene
• Novel chemistry of lithium oxides and superconducting low-pressure LiO4
• Effect of He on the Order-Disorder Transition in Ni3Al under Irradiation
• Thermalization of photoexcited carriers in two-dimensional transition metal dichalcogenides and internal quantum efficiency of van der Waals heterostructures
• First-principles study of the robust superconducting state of NbTi alloys under ultrahigh pressures
• Formation of normal surface plasmon modes in small sodium nanoparticles
• Comparative density functional theory study for predicting oxygen reduction activity of single-atom catalyst
• Edge-Driven Phase Transitions in 2D Ice
• Electron-phonon driven charge density wave in CuTe
• Electric dipole sheets in BaTiO${}_3$/BaZrO${}_3$ superlattices
• Ultrafast broadband optical spectroscopy for quantifying subpicometric coherent atomic displacements in $WT{e}_2$
• Ultrafast dynamics of excited electronic states in nitrobenzene measured by ultrafast transient polarization spectroscopy
• Electronic states of multilayer VTe2: quasi-one-dimensional Fermi surface and implications to charge-density waves
• Defect-induced $4p$-magnetism in layered platinum diselenide
• Reliable methods for seamless stitching of tight-binding models based on maximally localized Wannier functions
• High-pressure order-disorder transition in Mg${}_2$SiO${}_4$: Implications for super-Earth mineralogy
• Effect of strain and many-body corrections on the band inversions and topology of bismuth
• Revealing the nature of defects in quasi free standing mono-layer graphene on SiC(0001) by means of Density Functional Theory
• Surface termination dependence of electronic and optical properties in Ti${}_2$CO${}_2$ MXene monolayers
• Distinct electridelike nature of infinite-layer nickelates and the resulting theoretical challenges to calculate their electronic structure
• Infrared active phonons in monoclinic lutetium oxyorthosilicate
• Noncollinear DFT+$U$ and Hubbard parameters with fully-relativistic ultrasoft pseudopotentials
• Doping-limitations of cubic boron nitride: effects of unintentional defects on shallow doping
• Trends in the hyperfine interactions of magnetic adatoms on thin insulating layers
• Single Crystalline Colloidal Quasi-Two-Dimensional Tin Telluride
• Higher-order topological and nodal superconducting transition-metal sulfides MS (M = Nb and Ta)
• Predicting hot-electron free energies from ground-state data
• Cavity exciton-polaritons in two-dimensional semiconductors from first principles
• Role of strain in interacting silicon nanoclusters
• Resistivity scaling model for metals with conduction band anisotropy
• Intervalley electron-hole exchange interaction and impurity-assisted recombination of indirect excitons in WS${}_2$ and WSe${}_2$ monolayers
• Ab initio investigation on the experimental observation of metallic hydrogen
• Superconductivity near 70 K in boron-carbon clathrates MB${}_2$C${}_8$ (M = Na, K, Rb, Cs) at ambient pressure
• Topological Edge and Corner States in Biphenylene Network
• Novel Electronic Structure of Nitrogen-Doped Lutetium Hydrides
• Unified modelling of the thermoelectric properties in SrTiO3
• Doping a Wigner-Mott insulator: Exotic charge orders in transition-metal dichalcogenide moiré heterobilayers
• Transition from Pauli paramagnetism to Curie-Weiss behaviour in vanadium
• Possible Superconductivity in Electron-doped Chromium Pnictide LaOCrAs
• Electron-plasmon interaction induced plasmonic-polaron band replication in epitaxial perovskite SrIrO${}_3$ films
• Ab initio Investigation on Hybrid Graphite-like Structure Made up of Silicene and Boron Nitride
• $Abinitio$ thermodynamic properties of certain compounds in Nd-Fe-B system
• Transferable empirical pseudopotenials from machine learning
• Twisted bilayer BC${}_3$: Valley interlocked anisotropic flat bands
• Robust and tunable Weyl phases by coherent infrared phonons in ZrTe${}_5$
• Effective continuum model of twisted bilayer GeSe and origin of emerging one-dimensional mode
• Shock-driven amorphization and melt in Fe${}_2$O${}_3$
• Slow Dephasing of Coherent Optical Phonons in Two-dimensional Lead Organic Chalcogenides
• Enhanced charge ordering transition in doped CaFeO3 through steric templating
• Influence of the external pressure on the quantum correlations of molecular magnets
• Optical absorption and structure of impurity Ni${}^{2+}$ center in tungstate-tellurite glass
• Nonlinear photoluminescence in gold thin films
• Topological phonon analysis of the 2D buckled honeycomb lattice: an application to real materials
• High pressure layered structure of carbon disulfide
• Defect properties of Sn- and Ge-doped ZnTe: Suitability for intermediate-band solar cells
• Interaction of CO with an Au monatomic chain at different strains: electronic structure and ballistic transport
• X-ray absorption of liquid water by advanced ab initio methods
• Effect of spin fluctuations on quasiparticle excitations: first-principles theory and application to sodium and lithium
• The Interfacial Structure of InP(100) in Contact with HCl and H${}_2$SO${}_4$ studied by Reflection Anisotropy Spectroscopy
• Importance of non-local electron correlations in BaNiS${}_2$ semimetal from quantum oscillations studies
• Lattice-matched heterojunctions between topological and normal insulators: A first-principles study
• Metal-insulator transition and local-moment collapse in negative charge-transfer CaFeO${}_3$ under pressure
• Electronic structure of water from Koopmans-compliant functionals
• Spin-orbit correlations and exchange-bias control in twisted Janus dichalcogenide multilayers
• Intercalation Leads to Inverse Layer Dependence of Friction on Chemically Doped MoS_{2}
• Pressure-induced superconductivity in SnSb2Te4
• Many-body effects on the electronic and optical properties of strained semiconducting carbon nanotubes
• Ultrafast charge dynamics and photoluminescence in bilayer MoS2
• Orbiton-Phonon coupling in Ir5+(5d4) double perovskite Ba2YIrO6
• Using surface plasmonics to turn on fullerene's dark excitons
• Charge disproportionation and site-selective local magnetic moments in the post-perovskite-type Fe${}_2$O${}_3$ under ultra-high pressures
• Bulk superconductivity and non-trivial band topology analysis of Pb2Pd
• Multi-wavelength Raman Spectroscopy of Ultra-narrow Nanoribbons Made by Solution-mediated Bottom-up Approach
• Interlayer excitonic spectra of vertically stacked MoSe${}_2$/WSe${}_2$ heterobilayers
• 14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study
• Anisotropic Scattering in Goniopolar Metal NaSn${}_2$As${}_2$
• Scalable GW software for quasiparticle properties using OpenAtom
• Pressure-induced spin-state transition of iron in magnesiowüstite (Fe,Mg)O
• Imaging the buried MgO/Ag interface: formation mechanism of the STM contrast
• Buckling effects in AlN monolayers: Shifting and enhancing optical characteristics from the UV to the near visible light range
• Ab initio study of anisotropic mechanical and electronic properties of strained carbon-nitride nanosheet with interlayer bonding
• Non-Fermi-liquid behavior in cubic phase BaRuO${}_3$: A dynamical mean-field study
• Fundamental laws of chiral band crossings: local constraints, global constraints, and topological phase diagrams
• FeTi${}_2$O${}_5$: a spin Jahn-Teller transition enhanced by cation substitution
• Hydrogenation driven formation of local magnetic moments in FeO${}_2$H${}_x$
• Hydrogen bonding characterization in water and small molecules
• Ab initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure
• Theoretical Prediction of High-Temperature Superconductivity in SrAuH${}_3$ at Ambient Pressure
• Raman spectrum of 1T'-WTe2 under tensile strain: A first-principles prediction
• Surface Modification and Subsequent Fermi Density Enhancement of Bi(111)
• Optically controlled single-valley exciton doublet states with tunable internal spin structures and spin magnetization generation
• Electronic noise of warm electrons in semiconductors from first-principles
• Quasiparticle self-consistent $GW$ band structures and high-pressure phase transitions of LiGaO${}_2$ and NaGaO$_2
• First-principles prediction of Structural Stability and Thermoelectric Properties of SrGaSnH
• Theoretical Analysis on Pseudo-Degenerate Zero-Energy Modes in Vacancy-Centered Hexagonal Armchair Nanographene
• Atomically precise incorporation of BN doped rubicene into graphene nanoribbons
• Finite-size effects of electron transport in PdCoO${}_2$
• Microscopic Origin of the Electric Dzyaloshinskii-Moriya Interaction
• Electronic Structure, Phase Stability and Resistivity of Hybrid Hexagonal C${}_x$(BN)${}_{1-x}$ Two-dimensional Nanomaterial: A First-principles Study
• Supercell-core software: a useful tool to generate an optimal supercell for vertically stacked nanomaterials
• High temperature spectroscopy of nitrogen vacancy centers in diamond
• Crystal field coefficients for yttrium analogues of rare-earth/transition-metal magnets using density-functional theory in the projector-augmented wave formalism
• The Thermodynamics and the Inverse Isotope Effect of superconducting PdH and PdD under pressure
• The Influence of Silicon Nanoclusters on the Optical Properties of a-SiNx Samples: A Theoretical Study
• Surface Effects on Anisotropic Photoluminescence in One-Dimensional Organic Metal Halide Hybrids
• Magnetic surface on nonmagnetic bulk of electride Hf2S
• Simultaneous Superconducting and Topological Properties in Mg-Li Electrides at High Pressures
• First-principles investigation of hyperfine interactions for nuclear spin entanglement in photo-excited fullerenes
• Pressure-induced superconductivity in the giant Rashba system BiTeI
• Electrostatic mechanophores in tuneable light-emitting piezo-polymer nanowires
• Unraveling the degradation mechanism of FIrpic based blue OLEDs: I. A theoretical investigation
• Optical conductivity signatures of open Dirac nodal lines
• Superconducting properties of doped blue phosphorene: Effects of non-adiabatic approach
• Theoretical Analysis on the Stability of 1-Pyrenebutanoic Acid Succinimidyl Ester Adsorbed on Graphene
• The role of temperature and Coulomb correlation in stabilization of CsCl-phase in FeS under pressure
• Unusual anisotropic magnetoresistance due to magnetization-dependent spin-orbit interactions
• Ab initio prediction of an order-disorder transition in Mg${}_2$GeO${}_4$: implication for the nature of super-Earth's mantles
• Unveiling the Mechanism of Phonon-Polariton Damping in α-MoO_3
• Critical-point model dielectric function analysis of WO${}_3$ thin films deposited by atomic layer deposition techniques
• Hydride Units Filled B--C Clathrate: A New Pathway for High-Temperature Superconductivity at Ambient Pressure
• Dissipative Transport and Phonon Scattering Suppression via Valley Engineering in Single-Layer Antimonene and Arsenene Field-Effect Transistors
• Halo-Independent Analysis of Direct Dark Matter Detection Through Electron Scattering
• Native Point Defects in Mono-- and Bi--layer Phosphorene
• DFT+DMFT study of exchange interactions in cobalt and their implications for the competition of hcp and fcc phases
• Heterogeneity in Point Defect Distribution and Mobility in Solid Ion Conductors
• Fast, efficient, and accurate dielectric screening using a local, real-space approach
• Phonon-assisted Auger-Meitner Recombination in Silicon from First Principles
• Direct band gap in gallium sulfide nanostructures
• On the Calculation of the Inverse Isotope Effect in PdH(D): A Migdal-Eliashberg Theory Approach
• Tuning paramagnetic spin-excitations of single adatoms
• Weak Antilocalization and topological edge states in PdSn${}_4$
• QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principles
• Molecular beam epitaxy growth of the highly conductive oxide SrMoO${}_3$
• Impact of dimensional crossover on phonon transport in van der Waals materials: a case study of graphite and graphene
• Halogenation of SiC for band-gap engineering and excitonic functionalization
• Linear response theory for light dark matter-electron scattering in materials
• High temperature superconducting phase of HBr under pressure predicted by first-principles calculations
• MiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations
• Temperature dependent spin-phonon coupling of boron-vacancy centers in hexagonal boron nitride
• Modulation of electronic and thermal proprieties of TaMoS${}_2$ by controlling the repulsive interaction between Ta dopant atoms
• Low-temperature acanthite-like phase of Cu${}_2$S: A first-principles study on electronic and transport properties
• Electronic properties of the FeSe/STO interface from first-principle calculations
• Vibrational properties of sp carbon atomic wires in cluster-assembled carbon films
• Strong-Coupling Superconductivity with $T_c$ $\sim$ 10.8 K Induced by P Doping in the Topological Semimetal Mo${}_5$Si${}_3$
• Ferrimagnetism in 2D networks of porphyrin-X and -XO (X=Sc,...,Zn) with acetylene bridges
• Correlation strength, orbital-selective incoherence, and local moments formation in the magnetic MAX-phase Mn${}_2$GaC
• Raman Scattering with infrared excitation resonant with MoSe${}_2$ indirect band gap
• Superconductivity up to 14.2 K in MnB${}_4$ under pressure
• Fermi Liquid Theory Sheds Light on "Hot" EHL in 1L-MoS${}_2$
• Reactivity screening of single atoms on modified graphene surface -- From formation and scaling relations to catalytic activity
• Itinerant A-type Antiferromagnetic Order in Co${}_{0.25}$TaSe${}_2$
• From ferromagnetic semiconductor to anti-ferromagnetic metal in epitaxial Cr${}_x$Te${}_y$ monolayers
• Investigating the high-temperature thermoelectric properties of n-type rutile TiO${}_2$
• Quantum well structure of a double perovskite superlattice and formation of a spin-polarized two-dimensional electron gas
• Thermal disorder and phonon softening in the ferroelectric phase transition of lead titanate
• DFT+$U$ within the framework of linear combination of numerical atomic orbitals
• Role of Metal Centers in Tuning the Electronic Properties of Graphene-Based Conductive Interfaces
• BiTeCl and BiTeBr: a comparative high-pressure optical study
• Unusual phonon density of states and response to the superconducting transition in the In-doped topological crystalline insulator Pb${}_{0.5}$Sn${}_{0.5}$Te
• Photoabsorption spectrum of the Xe@C${}_{60}$ endohedral fullerene
• Optoelectronic characterisation of twisted germanium sulfide nanowires with experimental observation of intrinsic ferroelectricity
• Limitations of zT as a Figure of Merit for Nanostructured Thermoelectric Materials
• Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset
• Excitonic Instability in Ta2Pd3Te5 Monolayer
• Pressure-induced Lifshitz transition in NbP: Raman, x-ray diffraction, electrical transport and density functional theory
• Determination of scattering time and of valley occupation in transition-metal dichalcogenides doped by field effect
• Quantifying the Plasmonic Character of Optical Excitations in a Molecular J-Aggregate
• Theoretical S1 <- S0 absorption energies of the anionic forms of oxyluciferin by Variational Monte Carlo and Many Body Green's Function Theory
• Magnetically driven loss of centrosymmetry in metallic Pb2CoOsO6
• Giant asymmetric proximity-induced spin-orbit coupling in twisted graphene/SnTe heterostructure
• Ab initio investigation of H-bond disordering in $\delta$-AlOOH
• Calculating branching ratio and spin-orbit coupling from first-principles: A formalism and its application to iridates
• Comparison of the canonical transformation and energy functional formalisms for ab initio calculations of self-localized polarons
• An infinite family of $bc8$-like metastable phases in silicon
• Crystal orbital overlap population based on all-electron ab initio simulation with numeric atom-centered orbitals and its application to chemical-bonding analysis in Li-intercalated layered materials
• Pressure effects on the electronic structure, phonons, and superconductivity of noncentrosymmetric ThCoC2
• Hybridization and Correlation between f- and d-orbital electrons in a valence fluctuating compound EuNi2P2
• Anharmonic phonon effects on linear thermal expansion of trigonal bismuth selenide and antimony telluride crystals
• Assessment of the (010) $\beta$-Ga${}_2$O${}_3$ Surface and Substrate Specification
• The role of electron correlations in the electronic structure of putative Chern magnet TbMn${}_6$Sn${}_6$
• Electronic correlations, spectral and magnetic properties of ZrZn${}_2$
• Aromatic molecules as sustainable lubricants explored by ab initio simulations
• The Antisymmetry of Distortions
• Magnetic anisotropy energies and metal-insulator transitions in monolayers of $\alpha$-RuCl${}_3$ and OsCl${}_3$ on graphene
• Multi-scale simulation of the adsorption of lithium ion on graphite surface: from Quantum Monte Carlo to Molecular Density Functional Theory
• Enhanced Li capacity in functionalized graphene: A first principle study with van der Waals correction
• Ab initio computational study on the lattice thermal conductivity of Zintl clathrates [Si${}_{19}$P${}_4$]Cl${}_4$ and Na${}_4$[Al${}_4$Si${}_{19}$]
• Magnetic frustration and fractionalization in oligo(indenoindenes)
• Experimental and theoretical studies of WO3-Vulcan XC-72 electrocatalyst enhanced H2O2 yield ORR performed in acid and alkaline medium
• Pressure effect on magnetic susceptibility of LaCoO${}_3$
• Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition metal chemistry
• Effect of biquadratic magnetic exchange interaction in the 2D antiferromagnets MPS_3 (M = Mn, Fe, Co, Ni)
• Competition between d-wave superconductivity and magnetism in uniaxially strained Sr2RuO4
• Effects of spin-orbit coupling on the optical response of a material
• Efficient anisotropic Migdal-Eliashberg calculations with the Intermediate Representation basis and Wannier interpolation
• A pathway towards high throughput Quantum Monte Carlo simulations for alloys: A case study of two-dimensional (2D) $Ga{S}_{x}S{e}_{1-x}$
• First demonstration of tuning between the Kitaev and Ising limits in a honeycomb lattice
• Reduced Ionic Diffusion by the Dynamic Electron-Ion Collisions in Warm Dense Hydrogen
• Ethylene Carbonate Adsorption and Decomposition on Pristine and Defective ZnO (1010) Surface: A First-Principles Study
• Hybridization and spin-orbit coupling effects in quasi-one-dimensional spin-1/2 magnet Ba3Cu3Sc4O12
• Versatility of type-II van der Waals heterostructures: a case study with SiH-CdCl2
• Ultrafast Carrier Relaxation Dynamics in a Nodal-Line Semimetal PtSn${}_4$
• Molecular beam growth of graphene on mica
• Ab initio electron-defect interactions using Wannier functions
• Black Phosphorus n-type doping by Cu: a microscopic surface investigation
• Design and realization of Ohmic and Schottky interfaces for oxide electronics
• Stress effects on vibrational spectra of a cubic hybrid perovskite: A probe of local strain
• Prediction of Hot Zone-center Optical Phonons in Laser Irradiated Molybdenum Disulfide with a Semiconductor Multitemperature Model
• Atomically sharp 1D interfaces in 2D lateral heterostructures of VSe${}_2$-NbSe${}_2$ monolayers
• Role of chemical disorder in tuning the Weyl points in vanadium doped Co${}_2$TiSn
• Excitonic Insulator to Superconductor Phase Transition in Ultra-Compressed Helium
• Electronic Structure Properties of UO2 as a Mott Insulator
• Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo
• Fermiology of possible topological superconductor Tl0.5Bi2Te3 derived from hole-doped topological insulator
• A deep learning model for chemical shieldings in molecular organic solids including anisotropy
• Surface states influence in the conductance spectra of Co adsorbed on Cu(111)
• Transverse thermoelectric conversion in the mixed-dimensional semimetal WSi${}_2$
• Vapor phase epitaxy of antimonene-like nanocrystals on germanium by an MOCVD process
• Dynamical Jahn--Teller instability in metallic fullerides
• Tunable Valley Polarization and Anomalous Hall Effect in Ferrovalley NbX2 and TaX2 (X = S, Se, Te): A First-Principles Study
• Strain game revisited for complex oxide thin-films: Substrate-film thermal expansion mismatch in PbTiO${}_3$
• Large-scale atomistic density functional theory calculations of phosphorus-doped silicon quantum bits
• Helicity-dependent Ultrafast Photocurrents in Weyl Magnet Mn${}_3$Sn
• Prediction of a new potential high-pressure structure of FeSiO${}_3$
• Ground-state properties of the narrowest zigzag graphene nanoribbon from quantum Monte Carlo and comparison with density functional theory
• Lattice dynamics of the cluster chain compounds M2Mo6Se6
• Modulation of Point Defect Properties Near Surfaces in Metal Halide Perovskites
• Precise Radiative Lifetimes in Bulk Crystals from First Principles: The Case of Wurtzite GaN
• Resource estimations for the Hamiltonian simulation in correlated electron materials
• Disorder driven crossover between anomalous Hall regimes in Fe${}_3$GaTe${}_2$
• A new kind of 2D topological insulators BiCN with a giant gap and its substrate effects
• Prediction of superconductivity of $3d$ transition-metal based antiperovskites via magnetic phase diagram
• Toward an accurate equation of state and B1-B2 phase boundary for magnesium oxide to TPa pressures and eV temperatures
• Well-Ordered In Adatoms at the In${}_2$O${}_3$(111) Surface Created by Fe Deposition
• Spin relaxation in fluorinated single and bilayer graphene
• Electronic structure in a rare-earth based nodal-line semimetal candidate PrSbTe
• Anharmonic thermodynamic properties and phase boundary across the post-perovskite transition in MgSiO${}_3$
• Control of molecular orbital ordering using a van der Waals monolayer ferroelectric
• Electron Beam-Induced Nanopores in Bernal-Stacked Hexagonal Boron Nitride
• Dirac nodal lines in the quasi-one-dimensional ternary telluride TaPtTe${}_5$
• First-principles investigation of spin wave dispersions in surface-reconstructed Co thin films on W(110)
• A first principles investigation of cubic BaRuO${}_3$: A Hund's metal
• Theoretical prediction of superconductivity in monolayer h-BN doped with alkaline-earth metals (Ca, Sr, Ba)
• Phonon dispersions throughout the iron spin crossover in ferropericlase
• Impact of uncertainties in the halo velocity profile on direct detection of sub-GeV dark matter
• Ab-initio Study of the Electron Mobility in a Functionalized UiO-66 Metal Organic Framework
• Electronic structural critique of interesting thermal and optical properties of C${}_{17}$Ge germagraphene
• Nature of the magnetic coupling in infinite-layer nickelates versus cuprates
• Efficient prediction of 3D electron densities using machine learning
• First-principles quantum transport simulation of CuPc on Au(111) and Ag(111)
• Giant Ferrimagnetism and Polarization in a Mixed Metal Perovskite Metal-Organic Framework
• Engineering Diffusivity and Operating Voltage in Lithium Iron Phosphate through Transition Metal Doping
• Transition Temperature of Superconductivity in Sodium Tungsten Bronze -Theoretical Study Based on First-principles Calculations-
• Spin relaxation in hole-doped transition metal dichalcogenide monolayer and bilayer with the crystal defects
• The origin of anisotropy and high density of states in the electronic structure of Cr${}_2$GeC by means of polarized soft X-ray spectroscopy and ab initio calculations
• Coherent control of the translational and point group symmetries of crystals with light
• Dichotomy in Low- and High-energy Band Renormalizations in Trilayer Nickelate $L{a}_{4}N{i}_3{O}_{10}$: a Comparison with Cuprates
• From latent ferroelectricity to hyperferroelectricity in alkali lead halide perovskites
• Dependence of nonthermal metallization kinetics on bond ionicity of compounds
• Effects of structural distortion on electronic and optical properties of defect CdGa_2X_4 (X = S, Se, Te) Chalcopyrite Semiconductor
• Nonlinear thermoplasmonics in graphene nanostructures
• Entanglement between a muon spin and $I>\frac{1}{2}$ nuclear spins
• Thermal ripples in bilayer graphene
• Large magnetoresistance in an electric field controlled antiferromagnetic tunnel junction
• The JARVIS Infrastructure is All You Need for Materials Design
• Microscopic origin of the excellent thermoelectric performance in n-doped SnSe
• Antiferromagnetic Order in the Rare Earth Halide Perovskites CsEuBr${}_3$ and CsEuCl${}_3$
• Hybrid functionals for periodic systems in the density functional tight-binding method
• Superconductivity with a Violation of Pauli Limit and Evidences for Multigap in $\eta$-Carbide type Ti${}_4$Ir${}_2$O
• Transverse Peierls Transition
• Prediction of a Two-dimensional Sulfur Nitride (S3N2) Solid for Nanoscale Optoelectronic Applications
• Surface stress of Ni adlayers on W(110): the critical role of the surface atomic structure
• Significant four-phonon scattering and its heat transfer implications in crystalline Ge${}_2$Sb${}_2$Te${}_5$
• Bridging Borophene and Metal Surfaces: Structural, Electronic, and Electron Transport Properties
• Observed Metallization of Hydrogen Interpreted as a Band Structure Effect
• Predicted superconductivity of Ni2VAl and pressure dependence of superconductivity in Ni2NbX (X = Al, Ga and Sn) and Ni2VAl
• Gap opening mechanism for correlated Dirac electrons in organic compounds $\alpha$-(BEDT-TTF)${}_2$I${}_3$ and $\alpha$-(BEDT-TSeF)${}_2$I${}_3$
• Hole-doped cobalt-based Heusler phases as prospective high-performance high-temperature thermoelectrics
• Face centered cubic SnSe as a ${\mathbb{Z}}_2$ trivial Dirac nodal line material
• A first-principles calculation of electron-phonon interactions for the ${\text{C}}_2{\text{C}}_{\text{N}}$ and ${\text{V}}_{\text{N}}{\text{N}}_{\text{B}}$ defects in hexagonal boron nitride
• Tuning Dirac nodes with correlated d-electrons in BaCo_{1-x}Ni_{x}S_{2}
• On chemical bonding of Helium with hcp-Beryllium
• First-principles study of magnetism and electric field effects in 2D systems
• Tunable mechanical and thermal properties of ZnS/CdS core/shell nanowires
• Nanoskyrmion engineering with $sp$-electron materials: Sn monolayer on SiC(0001) surface
• Ab initio electron-lattice downfolding: potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials
• Probing the electric field-induced doping mechanism in YBa2Cu3O7 using computed Cu K-edge x-ray absorption spectra
• Two-phonon scattering in non-polar semiconductors: a first-principles study of warm electron transport in Si
• Pnictogens Allotropy and Phase Transformation during van der Waals Growth
• Three-dimensional distribution of hydrogen fluoride gas toward NGC6334 I and I(N)
• Ultrafast all-optical manipulation of the charge-density-wave in VTe${}_2$
• Electronic structure, lattice dynamics and magnetism of new ThXAsN (X=Fe,Co,Ni) superconductors: A First Principles Study
• Effect of stretching on the ballistic conductance of Au nanocontacts in presence of CO: a density functional study
• The use of strain to tailor electronic thermoelectric transport properties: A first principles study of 2H-phase CuAlO2
• Phase transitions and spin-state of iron in FeO at the conditions of Earth's deep interior
• Separate-path electron and hole transport across pi-stacked ferroelectrics for photovoltaic applications
• Quasi-particle bands and structural phase transition of iron from Gutzwiller Density-Functional Theory
• Thermal conductivity of Magnesium Telluride (MgTe) -- A first principles study
• DFT2kp: effective kp models from ab-initio data
• Spin-scattering asymmetry at half-metallic ferromagnet/ferromagnet interface
• Strain-induced topological charge control in multifold fermion systems
• Scaleability of dielectric susceptibility ${\epsilon }_{zz}$ with the number of layers and additivity of ferroelectric polarization in van der Waals semiconductors
• Predicting the electronic structure of weakly interacting hybrid systems: The example of nanosized pea-pod structures
• Evidence of 3D Dirac conical bands in TlBiSSe by optical and magneto-optical spectroscopy
• Impact of single and double oxygen vacancies on electronic transport in Fe/MgO/Fe magnetic tunnel junctions
• Topological Antiferromagnetic Semimetal for Spintronics: A Case Study of a Layered Square Net System EuZnSb${}_2$
• Fingerprints of spin-current physics on magnetoelectric response in the spin-$1/2$ magnet Ba${}_2$CuGe${}_2$O${}_7$
• First-principles method justifying the Dieke diagram and beyond
• Nuclear quantum effect on the elasticity of ice VII under pressure: A path-integral molecular dynamics study
• Doped 2D diamond: properties and applications
• Phenomenological model for long wavelength optical modes in transition-metal dichalcogenide monolayer
• Inelastic electron tunneling in 2H-Ta${}_x$Nb${}_{1-x}$Se${}_2$ evidenced by scanning tunneling spectroscopy
• Size-dependent commensurability and its possible role in determining the frictional behavior of adsorbed systems
• Generating and grading 34 Optimized Norm-Conserving Vanderbilt Pseudopotentials for Actinides and Super Heavy Elements in the PseudoDojo
• The reliability of hybrid functionals for accurate fundamental and optical gap prediction of bulk solids and surfaces
• Al${}_3$Sc thin films for advanced interconnect applications
• Observation of superconductivity and its enhancement at the charge density wave critical point in LaAgSb${}_2$
• Band splitting in bilayer stanene electronic structure scrutinized via first principle DFT calculations
• Theory of infrared double-resonance Raman spectrum in graphene: the role of the zone-boundary electron-phonon enhancement
• Effect of Pressure on Electrical and optical Properties of Metal Doped TiO${}_2$
• Green luminescence and calculated optical properties of Cu ions in ZnO
• Origin of lowered magnetic moments in epitaxially strained thin films of multiferroic Bi${}_2$FeCrO${}_6$
• Electron-phonon superconductivity in C-doped topological nodal-line semimetal Zr${}_5$Pt${}_3$: A muon spin rotation and relaxation ($\mu$SR) study
• Structural Motifs and Bonding in Two Families of Boron Structures Predicted at Megabar Pressures
• Chemically stabilized epitaxial wurtzite-BN thin film
• Symmetry breaking in vanadium trihalides
• Material-dependent screening of Coulomb interaction in single-layer cuprates
• Dense superconducting phases of copper-bismuth at high pressure
• Layer breathing and shear modes in multilayer graphene: A DFT-vdW study
• Electronic Structure and Resonant X-ray Emission Spectra of Carbon Shells of Iron Nanoparticles
• A coherent phonon-induced hidden quadrupolar ordered state in Ca${}_2$RuO${}_4$
• Mechanisms for carbon adsorption on Au(110)-(2*1): A work function analysis
• From high-$T_c$ to low-$T_c$: Multi-orbital effects in transition metal oxides
• Crystal structure prediction of (quasi-)two-dimensional lead halide perovskites
• Insights on unconventional superconductivity in HfV${}_2$Ga${}_4$ and ScV${}_2$Ga${}_4$ from first principles electronic structure calculations
• Tensile strain induced brightening of momentum forbidden dark exciton in WS${}_2$
• Interplanar stiffness in defect-free monocrystalline graphite
• Giant ferroelectric polarization and electric reversal of strong spontaneous magnetization in multiferroic Bi2FeMoO6
• Tribopolymer Formation Mechanism on the RuO${}_2$(110) Surface
• Beyond the Tamura model of phonon-isotope scattering
• Centers of near-infrared luminescence in bismuth-doped TlCl and CsI crystals
• Intervalence Plasmons in Boron-Doped Diamond
• First-Principles Calculation of Electronic Energy Level Alignment at Electrochemical Interfaces
• Including many-body effects into the Wannier-interpolated quadratic photoresponse tensor
• Ab initio thermodynamic properties of Iridium: A high-pressure and high-temperature study
• Tunable bulk photovoltaic effect in strained $\gamma$-GeSe
• Hubbard-corrected oxide formation enthalpies without adjustable parameters
• Pressure-induced 1T to 3R structural phase transition in metallic VSe2: X-ray diffraction and first-principles theory
• Enhanced Magneto-optical Kerr Effect at Fe/Insulator Interfaces
• First principles study of topological phase in chains of $3d$ transition metals
• Gate induced enhancement of spin-orbit coupling in dilute fluorinated graphene
• Exchange-Driven Intermixing of Bulk and Topological Surface State by Chiral Excitons in Bi2Se3
• Alternative structure of TiO2 with higher energy valence band edge
• Mechanism of metallization and superconductivity suppression in YBa${}_2($Cu${}_{0.97}$Zn${}_{0.03}{)}_3$O${}_{6.92}$ revealed by ${}^{67}$Zn NQR
• Uncertainty of DFT calculated mechanical and structural properties of solids due to incompatibility of pseudopotentials and exchange-correlation functionals
• Carbon-related Bilayers: Nanoscale Building Blocks for Self-Assembly Nanomanufacturing
• Cooperative effects of Jahn-Teller distortion, magnetism and Hund's coupling in the insulating phase of BaCrO${}_3$
• AlH3 between 65-110 GPa: implications of electronic band and phonon structures
• Ab initio calculations of spin-nonconserving exciton-phonon scattering in monolayer transition metal dichalcogenides
• Glassy Dynamics from First-Principles Simulations
• Interaction of water with nitrogen-doped graphene
• Application-Driven Exascale: The JUPITER Benchmark Suite
• Unusual Hole-doping-dependent Electronic Instability and Electron-Phonon Coupling in Infinite-layer Nickelates
• From density functional to Kondo: magnetic impurities in nanotubes
• Phonon and magnetic dimer excitations in Fe-based S=2 spin ladder compound BaFe${}_2$Se${}_2$O
• Quantum enhanced electric field mapping within semiconductor devices
• Principle of Maximum Entanglement Entropy and Local Physics of Correlated many-body Electron-Systems
• Topological phase in oxidized zigzag stanene nanoribbons
• Structural and electronic properties of hybrid graphene and boron nitride nanostructures on Cu
• First-principles study of dielectric properties of ferroelectric perovskite oxides with on-site and inter-site Hubbard interactions
• Muon sites in PbF2 and YF3: decohering environments and the role of anion Frenkel defects
• Symmetry-enforced nodal lines in the band structures of vacancy-engineered graphene
• Calculated phonon modes, infrared and Raman spectra in orthorhombic $\alpha$-MoO${}_3$ and monolayer MoO${}_3$
• Site-specific symmetry sensitivity of angle-resolved photoemission spectroscopy in layered palladium diselenide
• Phase diagrams and two key factors to superconductivity of Ruddlesden-Popper nickelates
• Coupling between octahedral rotations and local polar displacements in WO3/ReO3 superlattices
• The Quantum Energy Density: Improved Efficiency for Quantum Monte Carlo
• Plasmon effect on the Coulomb pseudopotential ${\mu }^{\ast }$ in the McMillan equation
• Strong Particle-Hole Symmetry Breaking in a 200 kelvin Superconductor
• Enhanced superconductivity in C-S-H compounds at high pressure
• Revealing the Low Temperature Phase of FAPbI${}_3$ using A Machine-Learned Potential
• Epitaxial Graphene Nanoribbons on Bunched Steps of a 6H-SiC(0001) Substrate: Aromatic Ring Pattern and Van Hove Singularities
• Microscopic theory of ionic motion in solids
• Anisotropic Li diffusion in pristine and defective ZnO
• Magnetism dependent phonon anomaly in LaFeAsO observed via inelastic x-ray scattering
• Population Analysis with Wannier Orbitals
• Spin splitting and spin Hall conductivity in buckled monolayers of the group 14: First-principles calculations
• Lattice dynamics effects on the magnetocrystalline anisotropy energy: application to MnBi
• Stability and decoherence analysis of the silicon vacancy in 3C-SiC
• The AFLOW Standard for High-Throughput Materials Science Calculations
• StructOpt: A modular materials structure optimization suite incorporating experimental data and simulated energies
• Composition and Stacking Dependent Topology in Bilayers from the Graphene Family
• Quasi-2D Fermi surface of superconducting line-nodal metal CaSb${}_2$
• First-principles study of the gap in the spin excitation spectrum of the CrI${}_3$ honeycomb ferromagnet
• Anomalous Anisotropic Exciton Temperature Dependence in Rutile TiO2
• Electronic and magnetic properties of the topological semimetal SmMg${}_2$Bi${}_2$
• Hybrid superlattices of graphene and hexagonal boron nitride: A ferromagnetic semiconductor at room temperature
• Low temperature magnetism of KAgF3
• Electronic and phonon contributions to the Thermoelectric properties of newly discovered half-Heusler alloys XHfPb (X= Ni, Pd, and Pt)
• Metallic water: transient state under ultrafast electronic excitation
• Electronic absorption spectra of hydrogenated protonated naphthalene and proflavine
• When Energy and Information Revolutions Meet 2D Janus
• Spin and anomalous Hall effects emerging from topological degeneracy in Dirac fermion system CuMnAs
• First-principles calculations of electrical conductivities of edge-modified graphene nanoribbons: strain effect
• Dominant orbital magnetization in the prototypical altermagnet MnTe
• First-principles Hubbard parameters with automated and reproducible workflows
• $\text{Ab initio}$ dynamical mean-field theory with natural orbitals renormalization group impurity solver: Formalism and applications
• Simulation of 24,000 Electrons Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG)
• Analytical Green's Function of Multidimensional Boltzmann Transport Equation for Modeling Hydrodynamic Second Sound
• Shaping terahertz waves using anisotropic shear modes in a van der Waals mineral
• Electronic correlations and long-range magnetic ordering in NiO tuned by pressure
• Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional
• Topological Defects in Semiconducting Carbon Nanotubes as Triplet Exciton Traps and Single-Photon Emitters
• Adaptive energy reference for machine-learning models of the electronic density of states
• Unraveling p-type and n-type interfaces in Superconducting Infinite-Layer Nickelate thin films
• Quasicrystal bulk and surface energies from density functional theory
• Single-site DFT+DMFT for vanadium dioxide using bond-centered orbitals
• Effect of Point Defects and Lattice Distortions on the Structural, Electronic, and Magnetic properties of Co${}_2$MnAl Heusler alloy
• Understanding muon diffusion in perovskite oxides below room temperature based on harmonic transition state theory
• Electrical tuning of the magnetic properties of 2D magnets: the case of ${\mathrm{Cr}}_2{\mathrm{Ge}}_2{\mathrm{Te}}_6$
• Utilizing the Janus MoSSe surface polarization in designing complementary metal-oxide-semiconductor field-effect transistors
• Machine learning for accuracy in density functional approximations
• Applying the Liouville-Lanczos Method of Time-Dependent Density-Functional Theory to Warm Dense Matter
• Magnetic properties of half metal from the paramagnetic phase: DFT+DMFT study of exchange interactions in CrO${}_2$
• Phonons from Density-Functional Perturbation Theory using the All-Electron Full-Potential Linearized Augmented Plane-Wave Method FLEUR
• Non-centrosymmetric, transverse structural modulation in SrAl4, and elucidation of its origin in the BaAl4 family of compounds
• Emergent electronic landscapes in a novel valence-ordered nickelate with tri-component nickel coordination
• A first-principles investigation of the origin of superconductivity in TlBi${}_2$
• Structure and composition tunable superconductivity, band topology and elastic response of hard binary niobium nitrides Nb${}_2$N, Nb${}_4$N${}_3$ and Nb${}_4$N${}_5$
• Large spin splitting and piezoelectricity in a two-dimensional topological insulator Al${}_2$SbBi with double-layer honeycomb structure
• Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide
• Anharmonic Terms of the Potential Energy Surface: A Group Theoretical Approach
• Material-based analysis of spin-orbital Mott insulators
• Low rank Green's function representations applied to dynamical mean-field theory
• Topological superconductor candidates PdBi${}_2$Te${}_4$ and PdBi${}_2$Te${}_5$ from a generic ab initio strategy
• Layer-dependent optically-induced spin polarization in InSe
• Phonon-limited carrier mobilities and Hall factors in 4H-SiC from first principles
• Analysis of the unconventional chiral fermions in a non-centrosymmetric chiral crystal $\text{PtAl}$
• Electronic band structure of Ti2O3 thin films studied by angle-resolved photoemission spectroscopy
• SuperConga: an open-source framework for mesoscopic superconductivity
• Thermal transport and thermoelectric properties of transition metal dichalcogenides Mo$X_2$ from first-principles calculation
• PdSe2 based field-effect transistors
• Electro-optic properties from ab initio calculations in two-dimensional materials
• Structural origins of the infamous "Low Temperature Orthorhombic" to "Low Temperature Tetragonal" phase transition in high-Tc cuprates
• Electronic Structure and Magnetism of the Triple-layered Ruthenate Sr${}_4$Ru${}_3$O${}_{10}$
• Phonons of metallic hydrogen with quantum Monte Carlo
• Ab initio Calculations in Atoms, Molecules, and Solids, Treating Spin-Orbit Coupling and Electron Interaction on Equal Footing
• Ballistic spin-transport properties of magnetic tunnel junctions with MnCr-based ferrimagnetic quaternary Heusler alloys
• Thermodynamics of spin crossover in ferropericlase: an improved LDA+$U_{sc}$ calculation
• Superionic states formation in group III oxides irradiated with ultrafast lasers
• Site-dependent properties of quantum emitters in nanostructured silicon carbide
• Signature of half-metallicity in ${\text{BiFeO}}_{\text{3}}$
• Prediction of an unusual trigonal phase of superconducting LaH${}_{10}$ stable from 250 to 425 GPa pressure
• Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate
• Reconciling the theoretical and experimental electronic structure of NbO2
• Giant tunneling magnetoresistance based on spin-valley-mismatched ferromagnetic metals
• Emergent charge density wave featuring quasi-one-dimensional chains in Ta-intercalated bilayer 2$H$-TaS${}_2$ with coexisting superconductivity
• Electron-lattice coupling contributions to polarization switching in charge-order-induced ferroelectrics
• Downfolding approaches to electron-ion coupling: Constrained density-functional perturbation theory for molecules
• Electron-phonon coupling and electronic thermoelectric properties of n-type PbTe driven near the soft-mode phase transition via lattice expansion
• Large cross-polarized Raman signal in CrI${}_3$: A first-principles study
• Probing the graphene/substrate interaction by electron tunneling decay
• Effect of oxygen adsorption and oxidation on the strain state of Pd nanocrystals
• Effect of Bi-substitution on Structural Stability and Improved Thermoelectric Performance of p-type Half-Heusler TaSbRu: A First-principles Study
• ${\sigma }_h$ symmetry and electron-phonon interaction in two-dimensional crystalline systems
• Hydrogen adatoms on graphene: the role of hybridization and lattice distortion
• Optical conductivity and resistivity in a four-band model for ZrTe${}_5$ from ab-initio calculations
• Droplets of the order parameter in a low density attracting electron system in the presence of a strong random potential
• MN4 Embedded Graphene Layers: Tunable Decay Rate of RKKY Interaction
• Vertical Heterostructures between Transition-Metal Dichalcogenides -- A Theoretical Analysis of the NbS${}_2$/WSe${}_2$ junction
• Many-body theory of phonon-induced spin relaxation and decoherence
• Dopant levels in large nanocrystals using stochastic optimally tuned range-separated hybrid density functional theory
• Electronic correlation effects and local magnetic moments in L1${}_0$ phase of FeNi
• Competition between phonon mediated superconductivity and carriers localization in field-effect doped molybdenum dichalcogenides
• Giant anisotropic magnetoresistance through a tilted molecular $\pi$-orbital
• Superconductivity on ScH${}_3$ and YH${}_3$ hydrides: Effects of applied pressure in combination with electron- and hole-doping on the electron-phonon coupling properties
• Coupled Sublattice Melting and Charge-Order Transition in Two Dimensions
• Theoretical Prediction of Enhanced Thermopower in n-doped Si/Ge Superlattices using Effective Mass Approximation
• Computational Study of Electron Paramagnetic Resonance Spectra for Li and Ga Vacancies in LiGaO2
• Multi-frequency Shubnikov-de Haas oscillations in topological semimetal Pt${}_2$HgSe${}_3$
• AFeSe2 (A=Tl, K, Rb, or Cs): Iron-based superconducting analog of the cuprates
• Ti interstitial flows giving rutile TiO${}_2$ reoxidation process enhanced in (001) surface
• On the importance of electron-electron and electron-phonon scatterings and energy renormalizations during carrier relaxation in monolayer transition-metal dichalcogenides
• Intrinsic edge excitons in two-dimensional MoS${}_2$
• Electric field exfoliation and high-T${}_{\text{C}}$ superconductivity in field-effect hole-doped hydrogenated diamond (111)
• Dirac fermion and superconductivity in two-dimensional transition-metal MOH (M= Zr, Hf )
• Possible multiband superconductivity in the quaternary carbide YRe2SiC
• Velocity Saturation in La-doped BaSnO3 Thin Films
• Electron- and hole-doping on ScH${}_2$ and YH${}_2$: Effects on superconductivity without applied pressure
• Correlated Paramagnetism and Interplay of Magnetic and Phononic Degrees of Freedom in 3d-5d Coupled La2CuIrO6
• Elastic anisotropy and thermal properties of extended linear chain compounds MV${}_2$Ga${}_4$ (M = Sc, Zr, Hf) from ab-initio calculations
• Voltage effects on the stability of Pd ensembles in Pd-Au/Au(111) surface alloys
• DFT based study on structural stability and transport properties of Sr3AsN: A potential thermoelectric material
• Ab initio simulation of the structure and transport properties of zirconium and ferromagnetic cobalt contacts on the two-dimensional semiconductor WS_2
• Pseudoelasticity of SrNi${}_2$P${}_2$ micropillar via Double Lattice Collapse and Expansion
• Doping controlled Fano resonance in bilayer 1T${}^{\prime }$-ReS${}_2$: Raman experiments and first-principles theoretical analysis
• Partial Charge Transfer and Absence of Induced Magnetization in EuS(111)/Bi${}_2$Se${}_3$ Heterostructures
• Study of volume and surface plasmons in small silicon-hydrogen nanoclusters by GW method
• Orbital-selective coherence-incoherence crossover and metal-insulator transition in Cu-doped NaFeAs
• Spatially indirect excitons in black and blue phosphorene double layers
• UV active plasmons in alkali and alkaline earth intercalated graphene
• Quantum friction between oscillating crystal slabs: Graphene monolayers on dielectric substrates
• Efficiency Limits of Solar Energy Harvesting via Internal Photoemission in Carbon Materials
• Multilayer Structures of Graphene and Pt Nanoparticles -- a Multiscale Computational Study
• Origin of the pressure-dependent T${}_c$ valley in superconducting simple cubic phosphorus
• Coupled spin and electron-phonon dynamics at the relativistic Tl/Si(111) surface
• High pressure Raman study of the quantum magnet (C${}_4$H${}_{12}$N${}_2$)Cu${}_2$Cl${}_6$
• Isotope effects in x-ray absorption spectra of liquid water
• Optimizing the interfacial thermal conductance at gold-alkane junctions from 'First Principles'
• Superconductivity in Solid Benzene Molecular Crystal
• Numerical construction of Wannier functions through homotopy
• First Principles Prediction of Amorphous Phases Using Evolutionary Algorithms
• Phonon-assisted Auger enables ultrafast charge transfer in CdSe Quantum Dot/Organic Molecule
• Dual topological nodal line and nonsymmorphic Dirac semimetal in three dimensions
• Self- texturizing electronic-properties in a 2-dimensional GdAu2 layer on Au(111): the role of out-of-plane atomic displacement
• $\text{Ab initio}$ derivation of effective Hamiltonian for La${}_2$CuO${}_4$/La${}_{1.55}$Sr${}_{0.45}$CuO${}_4$ heterostructure
• Quantum states entanglement in hemoglobin molecule active center
• First-principles study of FeSe epitaxial films on SrTiO3
• Rashba Spin-Orbit Coupling Enhanced Carrier Lifetime in Organometal Halide Perovskites
• Linear-response calculation of the effective Coulomb interaction between closed-shell localized electrons: Cu, Zn, and ZnO
• Phonon-assisted indirect transitions in angle-resolved photoemission spectra of graphite and graphene
• Chemistry in confined spaces: Reactivity of the Zn-MOF-74 channels
• Diffusion Quantum Monte Carlo Study of Martensitic Phase Transition: The Case of Phosphorene
• Intermolecular interactions and substrate effects for an adamantane monolayer on the Au(111) surface
• Strain and Spin-Orbit Coupling Induced Orbital-Ordering in Mott Insulator BaCrO3
• A phenomenological multiband Eliashberg model for LiFeAs
• Hole sp3-character and delocalization in (Ga,Mn)As revised with pSIC and MLWF approaches - newly found spin-unpolarized gap states of s-type below 1% of Mn
• Tunneling through Al/AlOx/Al junction: analytical models and first principles simulations
• Vibrational spectrum of solid picene (C_22H_14)
• Ideal Strength of Doped Graphene
• Gapped Ferromagnetic Graphene Nanoribbons
• Temperature dependence of surface stress across an order-disorder transition: p(1x2)O/W(110)
• High-Throughput Screening of 2D Photocatalyst Heterostructures with Suppressed Electron-Hole Recombination for Solar Water Splitting
• Improved Spin-State Energy Differences of Fe(II) molecular and crystalline complexes via the Hubbard U-corrected Density
• An Investigation of Machine Learning Methods Applied to Structure Prediction in Condensed Matter
• Van der Waals density functional study of the structural and electronic properties of La-doped phenanthrene
• Aspects of strong electron-phonon coupling in superconductivity of compressed metal hydrides MH6 with Im-3m structure
• Plasmons in phosphorene nanoribbons
• Ab-initio analysis of plasmon dispersion in sodium under pressure
• Magnetism in AV3Sb5 (Cs, Rb, K): Origin and Consequences for the Strongly Correlated Phases
• Electronic Properties of MoS2/MX2/MoS2 Trilayer Heterostructures: A First Principle Study
• Electronic transmission in the lateral heterostructure of semiconducting and metallic transition-metal dichalcogenide monolayers
• Modeling Interlayer Interactions and Phonon Thermal Transport in Silicene Bilayer
• Optical and Electronic Properties of SiTe_x(x=1,2) from First-Principles
• High-$T_c$ superconductivity in weakly electron-doped HfNCl
• Strain-Induced Charge Density Waves with Emergent Topological States in Monolayer NbSe2
• Methods to Accelerate High-Throughput Screening of Atomic Qubit Candidates in van der Waals Materials
• Electron-phonon coupling, critical temperatures and gaps in $\mathrm{NbS}{\mathrm{e}}_2$/$\mathrm{Mo}{\mathrm{S}}_2$ Ising Superconductors
• Electric field control of phonon angular momentum in perovskite BaTiO${}_3$
• Interplay of crystal thickness and in-plane anisotropy and evolution of quasi-one dimensional electronic character in ReSe${}_2$
• Scattering Theory Approach to Inelastic Transport in Nanoscale Systems
• Effect of C-face 4H-SiC(0001) deposition on thermopower of single and multilayer graphene in AA, AB and ABC stacking
• Structural and Electrical Properties of Bilayer SiX (X= N, P, As and Sb)
• On the determination of the thermal shock parameter of MAX phases: A combined experimental-computational study
• Accurate modeling of FeSe with screened Fock exchange and Hund's metal correlations
• Lithium adsorption properties of monolayer B${}_5$Se
• Phonon Spectrum in Hydroxyapatite: Calculations and EPR Study at Low Temperatures
• Absence of sizable superconductivity in hydrogen boride: A first principles study
• Lattice dynamics in FeSe via inelastic x-ray scattering and first-principles calculations
• Effective one-band models for the 1D cuprate Ba${}_{2-x}$Sr${}_x$CuO${}_{3+\delta }$
• Pseudo-spin triplet superconductivity in transition-metal dichalcogenide monolayers and Andreev reflection in the lateral heterostructures of 2$H$-NbSe${}_2$
• Resonant X-ray Emission and Valence-band Lifetime Broadening in LiNO${}_3$
• Possible structural quantum criticality tuned by rare-earth ion substitution in infinite-layer nickelates
• Tuneable magnetic behaviour, electronic structure and nitrogen vacancy formation in Gd${}_x$Sm${}_{1-x}$N
• Effect of Electron-Phonon Interaction and Ionized Impurity Scattering on the Room Temperature Thermoelectric Properties of Bulk $MoS{e}_2$
• Advancements in Secondary and Backscattered Electron Energy Spectra and Yields Analysis: from Theory to Applications
• In-plane electric polarization of bilayer graphene nanoribbons by interlayer bias voltage
• Electronic structure of $\mathbf{\alpha }$-RuCl${}_3$ by fixed-node and fixed-phase diffusion Monte Carlo methods
• Limiting efficiencies of solar energy conversion and photo-detection via internal emission of hot electrons and hot holes in gold
• Computational Analysis of Composition-Structure-Property-Relationships in NZP-type Materials for Li-Ion Batteries
• Precisely computing phonons via irreducible derivatives
• $Ab$-$initio$ electronic structure, optical and magneto-optical properties of $MnGaAs$ digital ferromagnetic heterostructures
• First-principles study on tunnel magnetoresistance effect with Cr-doped RuO${}_2$ electrode
• Excimer Formation in Zinc-phthalocyanine Revealed using Ultrafast Electron Diffraction
• Hole-depletion of ladders in Sr${}_{14}$Cu${}_{24}$O${}_{41}$ induced by correlation effects
• Effect of electron correlations on spin excitation bandwidth in Ba${}_{0.75}$K${}_{0.25}$Fe${}_2$As${}_2$ as seen via time-of-flight inelastic neutron scattering
• Theoretical explanation of electric field-induced superconductive critical temperature shifts in Indium thin films
• Rashba-induced spin texture and spin-layer-locking effects in the antiferromagnetic CrI3 bilayer
• Structure, Thermodynamics, and Raman Spectroscopy of Rhenium-Doped Bulk MoS${}_2$ from First Principles
• Fermi resonance in the Raman spectrum of graphene
• Exotic phase transition and superconductivity in layered titanium-oxypnictides implied by a computational phonon analysis
• Influence of Edge Functionalization on Electronic and Optical Properties of Armchair Phosphorene Nanoribbons: a First-Principles Study
• On Fermionic Shadow Wave Functions for strongly-correlated multi-reference systems based on a single Slater determinant
• Stripe order and magnetic anisotropy in the $S=1$ antiferromagnet BaMoP${}_2$O${}_8$
• The solid-state Li-ion conductor Li${}_7$TaO${}_6$: A combined computational and experimental study
• Anharmonicity and the isotope effect in superconducting lithium at high pressures: a first-principles approach
• Candidate structure for the H${}_2$-PRE phase of solid hydrogen
• Pair-checkerboard antiferromagnetic order in $\beta$-Fe${}_4$Se${}_5$ with $\sqrt{5}\times \sqrt{5}$ ordered Fe vacancies
• Assignment of excitonic insulators in \textit{ab initio} theories: the case of NiBr${}_2$
• Magnetotransport studies of the Sb square-net compound LaAgSb${}_2$ under high pressure and rotating magnetic fields
• Carbon Monosulfide Nanostructures: Chains Arrays, Monolayers, and Thin Films
• Halide perovskites under polarized light: Vibrational symmetry analysis using polarized Raman
• Phononic transport in 1T prime-MoTe2: anisotropic structure with an isotropic lattice thermal conductivity
• Effect of geometry on magnetism of Hund's metals: A case study with BaRuO${}_3$
• Interband and intraband transition, dynamical polarization and screening of the monolayer and bilayer silicene in low-energy tight-binding model
• Probing magnetic orbitals and Berry curvature with circular dichroism in resonant inelastic X-ray scattering
• Orthorhombic fulleride (CH3NH2)K3C60 close to Mott-Hubbard instability: Ab initio study
• Excitons under strain: light absorption and emission in strained hexagonal boron nitride
• Planar buckling controlled optical conductivity of SiC monolayer from Deep-UV to visible light region: A first-principles study
• Unidirectional Rashba Spin Splitting in Single Layer WS${}_{2(1-x)}$Se${}_{2x}$ alloy
• Automatic, high-order, and adaptive algorithms for Brillouin zone integration
• Unveiling the multi-level structure of midgap states in Sb-doped MoX${}_2$ (X = S, Se, Te) monolayers
• Towards understanding the electronic structure of the simpler members of two-dimensional halide-perovskites
• Metallic nanolines ruled by grain boundaries in graphene: an ab initio study
• High Temperature Superconductivity in the Candidate Phases of Solid Hydrogen
• Magnetic surface reconstruction in the van-der-Waals antiferromagnet Fe${}_{1+x}$Te
• Intrinsic interface states in InAs-AlSb heterostructures
• Effects of self-consistent extended Hubbard interactions and spin-orbit couplings on energy bands of semiconductors and topological insulators
• Symmetry-protected electronic metastability in an optically driven cuprate ladder
• Motif based high-throughput structure prediction of superconducting monolayer titanium boride
• Efficient spin accumulation carried by slow relaxons in chiral tellurium
• Quantum Spin Hall Effect and Su-Schrieffer-Heeger Model Implementation in Novel C3N-based Dumbbell Morphologies
• Evolution of the Fermi surface of arsenic through the rhombohedral to simple-cubic phase transition: a Wannier interpolation study
• Effect of C${}_{60}$ giant resonance on the photoabsorption of encaged atoms
• Charge density wave in single-layer Pb/Ge(111) driven by Pb-substrate exchange interaction
• Experimental consequences at high temperatures of quantum critical points
• Intermediate spin state and the B1-B2 transition in ferropericlase at tera-Pascal pressures
• Berry curvature and shift vector effects at high-order wave mixing in biased bilayer graphene
• Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory
• Complex magnetism of the two-dimensional antiferromagnetic Ge2F: from a Néel spin-texture to a potential antiferromagnetic skyrmion
• Structural and electronic properties of $\alpha ,\beta$-(BEDT-TTF)${}_2$I${}_3$ and $\kappa$-(BEDT-TTF)${}_2$X${}_3$ (X=I,F,Br,Cl) organic charge transfer salts
• Magnetic properties of monolayer, multilayer, and bulk CrTe${}_2$
• Emergence of Superconductivity at 20 K in Th${}_3$P${}_4$-type In${}_{3-x}$S${}_4$ Synthesized by Diamond Anvil Cell with Boron-doped Diamond Electrodes
• Strong electron-phonon coupling and predicted highest known $T_c$ of MXenes revealed in 2H-Mo${}_2$N under biaxial stress
• Energetic, structural and electronic features of Sn-, Ga-, O-based defect complexes in cubic In2O3
• The tilted-plane structure of the energy of finite quantum systems
• Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low rank approximation of the dielectric matrix
• Intertwined Magnetic Sub-Lattices in the Double Perovskite Compound LaSrNiReO6
• Correlation effects in the electronic structure of the Ni-based superconducting KNi2S2
• Quantum Monte Carlo determination of the principal Hugoniot of deuterium
• Intrinsic to extrinsic phonon lifetime transition in a GaAs-AlAs superlattice
• First-principles study on the electrical resistivity in zirconium dichalcogenides with multi-valley bands: mode-resolved analysis of electron-phonon scattering
• Towards an ab initio theory for the temperature dependence of electric-field gradient in solids: application to hexagonal lattices of Zn and Cd
• Ab initio analysis of the x-ray absorption spectrum of the myoglobin-carbon monoxide complex: Structure and vibrations
• Prediction of high-temperature ambient-pressure superconductivity in hexagonal boron-rich clathrates
• Fast construction of the Kohn--Sham response function for molecules
• Optical spectrum of proflavine and its ions
• Cubic Dirac and quadruple Weyl points in screw-symmetric materials
• First principles determination of some static and dynamic properties of the liquid 3$d$ transition metals near melting
• Giant birefringence in layered compound LaOBiS2
• Recovery of Si-IV nanowires from extreme GPa pressure
• Mixed spin S=1 and S=1/2 layered lattice in Cu${}_2$F${}_5$
• Electrical control of orbital and vibrational interlayer coupling in bi- and trilayer 2H-MoS${}_2$
• Giant tunnel magnetoresistance with a single magnetic phase-transition electrode
• Real-time modelling of Optical orientation in GaAs: generation and decay of the degree of spin polarization
• On the Ground State of the U-Mo System
• Superfluidity meets the solid-state: frictionless mass-transport through a (5,5) carbon-nanotube
• Prediction of High Temperature Superconductivity in C2/c-24 Solid Hydrogen
• Gas molecules (CO, NH${}_3$, CO${}_2$) sensing with Polyaniline Emardline salt (PANI ES) : a turbo TDDFT study
• Crystal field effects in the zig-zag chain compound SrTm${}_2$O${}_4$
• Charge transfer in LaVO${}_3$/LaTiO${}_3$ multilayers: strain-controlled dimensionality of interface metallicity between two Mott insulators
• First principles modeling of defects in the Al_2O_3/In_0.53Ga_0.47As system
• Gaussian-Based Periodic Grand Canonical Density Functional Theory with Implicit Solvation for Computational Electrochemistry
• Effect of characteristic size on the collective phonon transport in crystalline GeTe
• Spectral Emission Properties of a Nitrogen-doped Diamond(001) Photocathode: Hot Electron Transport and Transverse Momentum Filtering
• Strong band-filling-dependence of the scattering lifetime in gated MoS2 nanolayers induced by the opening of intervalley scattering channels
• Microscopic theory of a superconducting gap in the quasi-one-dimensional organic conductor (TMTSF)${}_2$ClO${}_4$: Model derivation and two-particle self-consistent analysis
• Spin-polarized electronic surface states of Re(0001): an ab-initio investigation
• The type-I antiferromagnetic Weyl semimetal InMnTi${}_2$
• High-field charge transport and noise in p-Si from first principles
• Magnetic and Electronic Switch in Metal Intercalated Two-Dimensional GeP${}_3$
• Multiple superconducting phases driven by pressure in the topological insulator GeSb4Te7
• First-principles thermal equation of state of fcc iridium
• Uncertainty quantification in first-principles predictions of phonon properties and lattice thermal conductivity
• Thermal fluctuations and carrier localization induced by dynamic disorder in MAPbI3 described by a first-principles based tight-binding model
• Two-dimensional anisotropic Dirac materials PtN4C2 and Pt2N8C6 with quantum spin and valley Hall effects
• A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides
• Breakdown of Herring's processes in cubic semiconductors for sub-terahertz longitudinal acoustic phonons
• Inversion symmetry breaking induced triply degenerate points in orderly arranged PtSeTe family materials
• First-principles study of magnetism, lattice dynamics, and superconductivity in LaFeSiH${}_x$
• Interaction-driven giant orbital magnetic moments in carbon nanotubes
• First-principles study of the crystal structure, electronic structure, and transport properties of NiTe${}_2$ under pressure
• Growing borophene on metal substrates: a theoretical study of the role of oxygen on Al(111)
• Unconventional field induced phases in a quantum magnet formed by free radical tetramers
• Phonon-Driven Electron Scattering and Magnetothermoelectric Effect in Two-Dimensional Tin Selenide
• Converting topological insulators into topological metals within the tetradymite family
• High pressure Ca-VI phase between 158-180 GPa: Stability, electronic structure and superconductivity
• Nature of metallic and insulating domains in the CDW system 1T-TaSe2
• Exciton Shift Currents: DC Conduction with Sub-bandgap Photo Excitations
• Dome structure in pressure dependence of superconducting transition temperature for HgBa${}_2$Ca${}_2$Cu${}_3$O${}_8$ -- Studies by $ab$ $initio$ low-energy effective Hamiltonian
• Observation of a flat and extended surface state in a topological semimetal
• Spin-Orbit Dirac Fermions in 2D Systems
• Structural phase transitions and superconductivity in the Heusler intermetallics $X$Pd${}_2$Sn ($X$ = Ti, Zr, Hf)
• Universal symmetry-protected persistent spin textures in nonmagnetic solids
• Transport and noise of hot electrons in GaAs using a semi-analytical model of two-phonon polar optical phonon scattering
• Training biases in machine learning for the analytic continuation of quantum many-body Green's functions
• QUANTUM ESPRESSO implementation of the RPA-based functional
• Unconventional magnetism in small gold organic molecules
• Quantifying Spin Defect Density in hBN via Raman and Photoluminescence Analysis
• Layer-dependent Quasiparticle Electronic Structure of the P3HT:PCBM Interface from A First-Principles Substrate Screening $GW$ Approach
• Surface and interface effects in oxygen deficient SrMnO${}_3$ thin films grown on SrTiO${}_3$
• Atomic-layer-resolved composition and electronic structure of the cuprate Bi${}_2$Sr${}_2$CaCu${}_2$O${}_{8+\delta }$ from soft x-ray standing-wave photoemission
• Emergent magnetism with continuous control in the ultrahigh conductivity layered oxide PdCoO2
• Symmetry-adapted closest Wannier modeling based on complete multipole basis set
• Bond Ordering and Molecular Spin-Orbital Fluctuations in the Cluster Mott Insulator GaTa${}_4$Se${}_8$
• Strain and correlation induced half-metallic ferromagnetism in orthorhombic BaFeO${}_3$
• Incorporating static intersite correlation effects in vanadium dioxide through DFT$+V$
• Tunning Spin Hall conductivities in GeTe by Ferroelectric Polarization
• Ultrafast Phonon-Diffuse Scattering as a Tool for Observing Chiral Phonons in Monolayer Hexagonal Lattices
• Room temperature multiferroicity in a transition metal dichalcogenide
• Magnetic phases and electron-phonon coupling in La${}_3$Ni${}_2$O${}_7$ under pressure
• BerryEasy: A GPU enabled python package for diagnosis of nth-order and spin-resolved topology in the presence of fields and effects
• Suppression of the Spectral Weight of Topological Surface States on the Nanoscale via Local Symmetry Breaking
• V 3$d$ charge and orbital states in V${}_2$OPO${}_4$ probed by x-ray absorption spectroscopy
• Non-Collinearity in Small Magnetic Cobalt-Benzene Molecules
• Effective interaction for vanadium oxyhydrides Sr${}_{n+1}$V${}_n$O${}_{2n+1}$H${}_n$ ($n=1$ and $n\to \infty$): A constrained-RPA study
• A transferable prediction model of molecular adsorption on metals based on adsorbate and substrate properties
• Spin-Current Control by Induced Electric-Polarization Reversal in Ni/hBN/Ni: A Cross-Correlation Material
• Improving the efficiency of $G_0{W}_0$ calculations with approximate spectral decompositions of dielectric matrices
• Novel wide spectrum light absorber heterostructures based on hBN/In(Ga)Te
• Moiré Superstructures in Marginally-Twisted NbSe${}_2$ Bilayers
• Migdal-Eliashberg theory of multi-band high-temperature superconductivity in field-effect-doped hydrogenated (111) diamond
• Local density of states as a probe for tunneling magnetoresistance effect: application to ferrimagnetic tunnel junctions
• Type-II Dirac line node in strained Na3N
• Fully-gapped superconductivity and topological aspects of the noncentrosymmetric TaReSi superconductor
• Alloy Informatics through Ab Initio Charge Density Profiles: Case Study of Hydrogen Effects in Face-Centered Cubic Crystals
• Theoretical Investigation of Two-Dimensional Superconductivity in Intercalated Graphene Layers
• Emergent superconductivity in doped ferroelectric hafnia
• Gate-tunable imbalanced Kane-Mele model in encapsulated bilayer jacutingaite
• Stability and distortion of fcc-LaH${}_{10}$ with path-integral molecular dynamics
• Magnetism and charge ordering in high- and low-temperature phases of Nb2O2F3
• Physical properties of SrSn4 single crystals
• Structural and electronic properties of the incommensurate host-guest Bi-III phase
• Plasmonic performance of Au${}_{\mathbf{x}}$Ag${}_{\mathbf{y}}$Cu${}_{1-\mathbf{x}-\mathbf{y}}$ alloys from many-body perturbation theory
• Microscopy of hydrogen and hydrogen-vacancy defect structures on graphene devices
• Pressure-tuned many-body phases through $\Gamma$-K valleytronics in moiré bilayer WSe${}_2$
• Giant two-phonon Raman scattering from nanoscale NbC precipitates in Nb
• Pressure-induced superconductivity reentrant in transition metal dichalcogenide TiSe2
• Spin susceptibility and electron-phonon coupling of two-dimensional materials by range-separated hybrid density functionals: Case study of Li${}_x$ZrNCl
• Interlayer and intralayer excitons in AlN/WS${}_2$ heterostructure
• Superconductivity and strong anharmonicity in novel Nb-S phases
• Equivariant Machine Learning Interatomic Potentials with Global Charge Redistribution
• Boson Slave Solver (BoSS) v1.1
• Nodal lines and mapping to mirror Chern numbers in Ca${}_2$As family
• Thermodynamics of the hydrogen dominant potassium hydride superconductor at high pressure
• Many-body perturbation theory vs. density functional theory: A systematic benchmark for band gaps of solids
• Proximity-induced spin-orbit coupling in phosphorene on a WSe${}_2$ monolayer
• Gate control of spin-layer-locking FETs and application to monolayer LuIO
• Tuning MgB_2(0001) surface states
• Direct observation of multiple conduction-band minima in high-performance thermoelectric SnSe
• Room temperature spin-orbit torque efficiency in sputtered low-temperature superconductor delta-TaN
• Migration barriers for diffusion of As and P atoms in InP and InAs via vacancies and interstitial atoms
• Raman scattering in superconducting NdO1-xFxBiS2 crystals
• Chemical Trend of Superconducting Transition Temperature in Hole-doped CuBO${}_2$, CuAlO${}_2$, CuGaO${}_2$ and CuInO${}_2$
• Interstellar absorption and dust scattering
• Band-Engineered LaFeO${}_3$-LaNiO${}_3$ Thin Film Interfaces for Electrocatalysis of Water
• Correlation-Driven Phenomena in Periodic Molecular Systems from Variational Two-electron Reduced Density Matrix Theory
• Hydrogen diffusion in garnet: insights from atomistic simulations
• Structural deformations of two-dimensional planar structures under uniaxial strain: The case of graphene
• Nuclear quantum effects in structural and elastic properties of cubic silicon carbide
• Computational generation of voids in $a$-Si and $a$-Si:H by cavitation at low density
• Voltage-dependent first-principles simulation of insertion of chloride ions into Al/Al${}_2$O${}_3$ interfaces using the Quantum Continuum Approximation
• Electron correlations and silicon nanocluster energetics
• Lattice constants and magnetism of L10-ordered FePt under high pressure
• Structural and electronic properties of solid molecular hydrogen from many-electron theories
• Lattice Distortions and Magnetic Interactions in Single-Layer VOCl
• Machine learning the electronic structure of matter across temperatures
• Nb-substitution suppresses the superconducting critical temperature of pressurized MoB${}_2$
• An Atomically Tailored Chiral Magnet with Small Skyrmions at Room Temperature
• Photoconductivity calculations of bilayer graphene from first principles and deformation-potential approach
• Revealing the hidden order in BaTi2As2O via nuclear magnetic resonance
• Superconductor discovery in the emerging paradigm of Materials Informatics
• Interfacial Structure of SrZr${}_x$Ti${}_{1-x}$O${}_3$ films on Ge
• Lattice dynamical properties of antiferromagnetic oxides calculated using self-consistent extended Hubbard functional method
• Stress balance in nano-patterned N/Cu(001) surfaces
• Phase Stability and Superconductivity in Hydrogenated and Lithiated Janus GaXS2 (X = Ga, In) Monolayers
• MoP${}_3$SiO${}_{11}$: a $4d^3$ honeycomb antiferromagnet with disconnected octahedra
• Strong anisotropic optical properties of 8-Pmmn borophene: a many-body perturbation study
• Jahn-Teller effect in cubic fullerides A${}_3$C${}_{60}$
• Strong Spin-Filtering and Spin-Valve Effects in a Molecular V-C60-V Contact
• Coupling of electronic and structural degrees of freedom in vanadate superlattices
• Impact of electronic correlations on the superconductivity of high-pressure CeH${}_9$
• The use of strain and grain boundaries to tailor phonon transport properties: A first principles study of 2H-phase $CuAl{O}_2$ (Part II)
• An efficient hybrid orbital representation for quantum Monte Carlo calculations
• Fermiology of a topological line-nodal compound CaSb2 and its implication to superconductivity: angle-resolved photoemission study
• Resilience of gas-phase anharmonicity in the vibrational response of adsorbed carbon monoxide and breakdown under electrical conditions
• Magnetic phases and zone-folded phonons in a frustrated van der Waals magnet
• Treecode-accelerated Green Iteration for Kohn-Sham Density Functional Theory
• Complementary local-global approach for phonon mode connectivities
• Magnetic response and electronic states of well defined Graphene/Fe/Ir(111) heterostructure
• Surface structures of the magnetostrictive D03-Fe3Ga(001)
• CaLi2 superconductor under the pressure of 100 GPa: the thermodynamic critical field and the specific heat
• Generation of Phonons with Angular Momentum During Ultrafast Demagnetization
• Normal and superconducting properties of LiFeAs explained in the framework of four-band Eliashberg Theory
• Robust cross-chain surface interstitial electronic states and doping-enhanced superconductivity in monolayer $M_2$N ($M$= Ti, Zr, Hf) electrides
• Engineering the electronic structure of TiO${}_2$ by transition metal doping: A First Principles DFT Study
• Strong chemisorption of CO${}_2$ on B${}_{10}$-B${}_{13}$ planar-type clusters
• Nonlinear Nonreciprocal Photocurrents under Phonon Dressing
• Ab initio optical and energy loss spectra of transition metal monopnictides TaAs, TaP, NbAs, and NbP
• Magnetic Multilayer Edges in Bernal-Stacked Hexagonal Boron Nitride
• Searching for low-workfunction phases in the Cs-Te system: the case of Cs2Te5
• Monoclinic YFe${}_{12}$ phases predicted from first principles
• Stable $2R$ van der Waals heterostructures of NbS${}_2$ and $M$Se${}_2$ for $M$=Mo and W
• Massive Dirac fermions in layered BaZnBi${}_2$
• Epitaxial binding and strain effects of monolayer stanene on the Al${}_2$O${}_3$(0001) surface
• Electronic Structures and Phonon Spectra in Boronitride Superconductors LaMBN (M= Ni, Pt)
• Adsorption and dissociation of iron phthalocyanine on H/Si(111): Impact of van-der-Waals interactions and perspectives for subsurface doping
• CVD Formation of Graphene on SiC Surface in Argon Atmosphere
• Electron-phonon coupling in APd3O4: A = Ca, Sr, and Sr0.85Li0.15
• Ab initio modeling and experimental investigation of Fe${}_2$P by DFT and spin spectroscopies
• Topological Fermi-arc surface resonances in bcc iron
• InterPhon: Ab initio Interface Phonon Calculations within a 3D Electronic Structure Framework
• Decoding the DC and optical conductivities of disordered MoS${}_2$ films: an inverse problem
• Metal-to-superconductor Transition Induced by Lithium Adsorption on Monolayer 1$T$-Nb${}_2$C
• The Impact of Ionic Anharmonicity on Superconductivity in Metal-Stuffed B-C Clathrates
• Self-organization in Pd/W(110): interplay between surface structure and stress
• Quantifying multi-point ordering in alloys
• Evolutionary search for cobalt-rich compounds in the yttrium-cobalt-boron system
• Pb-intercalated epitaxial graphene on SiC: Full insight into band structure and orbital character of interlayer Pb, and charge transfer into graphene
• Electron-phonon coupling and superconductivity in LiB${}_{1+x}$C${}_{1-x}$
• Localization versus inhomogeneous superfluidity: Submonolayer He-4 on fluorographene, hexagonal boron nitride, and graphene
• Effect of Tensile Strain in GaN Layer on the Band Offsets and 2DEG Density in AlGaN/GaN Heterostructures
• Topological carbon allotropes: paradigm shift for materials innovation
• Unconventional iron-magnesium compounds at terapascal pressures
• Superconducting properties of the ternary transition-metal silicide Zr2Ru3Si4
• Accurate Electron-phonon Interactions from Advanced Density Functional Theory
• Unravelling the atomic and electronic structure of nanocrystals on superconducting Nb(110): Impact of the oxygen monolayer
• Localized Excitons in Defective Monolayer Germanium Selenide
• Charge separation: From the topology of molecular electronic transitions to the dye/semiconductor interfacial energetics and kinetics
• Influence of surface restructuring on the activity of SrTiO3 photoelectrodes for photocatalytic hydrogen reduction
• Ferroelectric Polarization Reversal vs Pump Spot Shape
• Defect energetics of cubic hafnia from quantum Monte Carlo simulations
• Electronic and structural properties of rhombohedral [111] and [110] oriented ultra-thin bismuth nanowires
• Electronic structure tuning via surface modification in semimetallic nanowires
• On the Quality of Uncertainty Estimates from Neural Network Potential Ensembles
• Choosing Tight-Binding Models for Accurate Optoelectronic Responses
• Nonlocal vs Local Pseudopotentials Affect Kinetic Energy Kernels in Orbital-Free DFT
• Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
• Quantum Monte Carlo and density functional theory study of strain and magnetism in 2D 1T-VSe${}_2$ with charge density wave states
• N-nH complexes in GaAs studied at the atomic scale by cross-sectional scanning tunneling microscopy
• First-principles molecular transport calculation for the benzenedithiolate molecule
• Spectroscopic evidence of multi-gap superconductivity in non-centrosymmetric AuBe
• Using in-plane anisotropy to engineer Janus monolayers of rhenium dichalcogenides
• The structure of porous 2D boron crystals
• Automated construction of maximally localized Wannier functions for bands with nontrivial topology
• Designing single and degenerate flat bands in the kagome lattice with long-range hopping
• Interface magnetism and electronic structure: ZnO(0001)/Co3O4(111)
• Pressure Engineering of the Dirac Fermions in Quasi-One-Dimensional Tl${}_2$Mo${}_6$Se${}_6$
• Fingerprints of hot-phonon physics in time-resolved correlated quantum lattice dynamics
• Phonon-mediated exciton relaxation in two-dimensional semiconductors: selection rules and relaxation pathways
• Intrinsic surface dipole in topological insulators
• High-Pressure Synthesis of a Massive and Non-Symmorphic Dirac Semimetal Candidate MoP${}_4$
• Wannier-based implementation of the coherent potential approximation with applications to Fe-based transition-metal alloys
• Mott-to-Goodenough insulator-insulator transition in LiVO${}_2$
• Tailoring a Molecule's Optical Absorbance Using Surface Plasmonics
• Hybrid s-wave superconductivity in CrB${}_2$
• Gauge theory of giant phonon magnetic moment in doped Dirac semimetals
• Flat-band hybridization between $f$ and $d$ states near the Fermi energy of SmCoIn${}_5$
• Clar's goblet on graphene: field modulated charge transfer in a hydrocarbon heterostructure
• CrAs monolayer: Low buckled two-dimensional half-metal ferromagnet
• New memory devices based on the proton transfer process
• Two-dimensional electrons at mirror and twistronic twin boundaries in van der Waals ferroelectrics
• Ab initio extended Hubbard model of short polyenes for efficient quantum computing
• Hydrostatic pressure control of the spin-orbit proximity effect, spin relaxation, and thermoelectricity in a phosphorene-WSe${}_2$ heterostructure
• Broken translational and rotational symmetries in LiMn1.5Ni0.5O4 spinel
• In-Situ Techniques on GPU-Accelerated Data-Intensive Applications
• Phase transitions of Fe${}_2$O${}_3$ under laser shock compression
• A complementary screening for quantum spin Hall insulators in 2D exfoliable materials
• Evolutionary optimization of PAW data-sets for accurate high pressure simulations
• Dynamic stabilization of perovskites at elevated temperatures: A comparison between cubic BaFeO${}_{\text{3}}$ and vacancy-ordered monoclinic BaFeO${}_{\text{2.67}}$
• Interplay between spin-orbit coupling and crystal-field effect in topological insulators
• Fractional corner charges in threefold-symmetric two-dimensional materials with fragile topology
• Enhancement of superconductivity and its relation to lattice expansion in InTe
• On the electronic ground state of two non-magnetic pentavalent honeycomb iridates
• Ab initio materials physics and microscopic electrodynamics of media
• Observation of quantum oscillations, linear magnetoresistance, and crystalline electric field effect in quasi-two-dimensional PrAgBi${}_2$
• Ab initio electronic structure of quasi two-dimensional materials: a "native" gaussian--plane wave approach
• Nonthermal effects in solids after swift heavy ion impact
• Periodic arrays of intercalated atoms in twisted bilayer graphene: an \it{ ab initio} investigation
• Atomically-thin metallic Si and Ge allotropes with high Fermi velocities
• Quaternary MgSiN_2-GaN alloy semiconductors for deep UV applications
• Density Functional Theory Study of Lanthanide Monoxides under High Pressure: Pressure-Induced B1-B2 Transition
• Stress engineering at the nanometer scale: Two-component adlayer stripes
• Interplay between electron correlations, magnetic state, and structural confinement in LaNiO3 ultrathin films
• Critical behavior of the dimerized Si(001) surface: Continuous order-disorder phase transition in the two-dimensional Ising universality class
• Tuning spin filtering by anchoring groups in benzene derivative molecular junctions
• Multi band Fermi surface in 1T-VSe2 and its implication for charge density wave phase
• Numerical stability and efficiency of response property calculations in density functional theory
• Emergence of flat bands in the quasicrystal limit of boron nitride twisted bilayers
• Momentum-dependent spin selection rule in photoemission with glide symmetry
• Pressure Dependence of Electronic, Vibrational and Optical Properties of wurtzite-Boron Nitride
• Cluster Sliding Ferroelectricity in Trilayer Quasi-Hexagonal C${}_{60}$
• Momentum-Resolved Fingerprint of Mottness in Layer-Dimerized Nb${}_3$Br${}_8$
• On the Nature of Self-Consistency in Density Functional Theory
• Multiscale Phonon Conduction in Nanostructured Materials Predicted by Bulk Thermal Conductivity Accumulation Function
• Positional disorder in ammonia borane at ambient conditions
• The structure of thin boron nanowires predicted using evolutionary computations
• Valley-polarization and stable triplet exciton formation in 2D lateral heterostrcuture of hBN-kagome and graphene
• Effect of on-site Coulomb repulsion on ferromagnetic fluctuations in heavily over-doped cuprates
• Notes on density matrix perturbation theory
• Modulation doping of the FeSe monolayer on SrTiO${}_3$
• Predominant Electronic Order Parameter for Structural Chirality -- Role of Spinless Electronic Toroidal Multipoles
• Influence of germanium substitution on the structural and electronic stability of the competing vanadium dioxide phases
• Vacancy-mediated fcc/bcc phase separation in Fe1-xNix ultrathin films
• Multilayer engineering of CaVO${}_3$ thin films with SrTiO${}_3$ and LaAlO${}_3$ from DFT+DMFT
• First-principles high pressure studies on group-14 element pernitrides
• Compressing Hamiltonians with ab initio downfolding for simulating strongly-correlated materials on quantum computers
• Hydrogenation Properties of the TiBx Structures
• Strongly correlated ladders in K-doped $p$-terphenyl crystals
• Automated computational workflows for muon spin spectroscopy
• Efficient driving of a spin-qubit using single-atom magnets
• Ultrafast Electron Diffuse Scattering as a Tool for Studying Phonon Transport: Phonon Hydrodynamics and Second Sound Oscillations
• Optical Phonon Anomaly in Bilayer Graphene with Ultrahigh Carrier Densities
• Unraveling the magnetic ground-state in alkali-metal lanthanide oxide Na${}_2$PrO${}_3$
• Electronic transport and Fermi surface of Weyl semimetal WTe2: quantum oscillations and first-principles study
• Phonon propagation scale and nanoscale order in vitreous silica from Raman spectroscopy
• SPARC: Simulation Package for Ab-initio Real-space Calculations
• Single 20meV boson mode in KFe2As2 detected by point-contact spectroscopy
• Coulomb effects on topological band inversion in the moiré of WSe${}_2$/BAs heterobilayer
• Moiré flat bands and antiferroelectric domains in lattice relaxed twisted bilayer hexagonal boron nitride under perpendicular electric fields
• Ab initio study of noncentrosymmetric transition-metal monogermanide B20-RhGe synthesized at high temperature and pressure
• An atomic scale study of Si-doped AlAs by cross-sectional scanning tunneling microscopy and density functional theory
• sim-trhepd-rheed -- Open-source simulator of total-reflection high-energy positron diffraction (TRHEPD) and reflection high-energy electron diffraction (RHEED)
• Charge fluctuations in the intermediate-valence ground state of SmCoIn${}_5$
• Low-loss two-dimensional plasmon modes in antimonene
• Structure and motifs of iron oxides from 1 to 3 TPa
• Drastic suppression of CDW (charge density wave) by Pd addition in TiSe2
• Atomic-scale detection of magnetic impurity interactions in bulk semiconductors
• Raman signature of cation vacancies in rare-earth nitrides
• The dissection algorithm for the second-Born self-energy
• Proximity-enabled control of spin-orbit coupling in phosphorene symmetrically and asymmetrically encapsulated by WSe${}_2$ monolayers
• Changes in polarization dictate necessary approximations for modeling electronic de-excitation intensity: an application to X-ray emission
• First-principles calculations of ${}^{17}$O NMR chemical shielding in Pb(Zr${}_{1/2}$Ti${}_{1/2}$)O${}_3$ and Pb(Mg${}_{1/3}$Nb${}_{2/3}$)O${}_3$: linear dependence on transition-metal/oxygen bond lengths
• Noncentrosymmetric Triangular Magnet CaMnTeO${}_6$: Strong Quantum Fluctuations and Role of s0 vs. s2 Electronic States in Competing Exchange Interactions
• Emergence of Exotic Spin Texture in Supramolecular Metal Complexes on a 2D Superconductor
• Coexistence of Rashba Effect and Spin-valley Coupling in TiX2 (X= Te, S and Se) based Heterostructures
• Ab initio study on magnetism suppression, anharmonicity, rattling mode and superconductivity in Sc${}_{6}M$Te${}_2$ ($M$=Fe, Co, Ni)
• Analysis of the spin Hall effect in CuIr alloys: Combined approach of density functional theory and Hartree-Fock approximation
• Oxygen Vacancy in ZnO-$w$ Phase: Pseudohybrid Hubbard Density Functional Study
• Realization of nodal ring semimetal in pressurized black phosphorus
• Origins of electromagnetic anisotropy in monolayer black phosphorus
• Computational and Experimental Investigation of Chiral and Achiral 2D Organic Lead Bromide Perovskites: Octahedral Distortions and Electronic and Optical Properties
• Raman scattering investigation of quasi-one-dimensional superconductor Ta${}_4$Pd${}_3$Te${}_{16}$
• Facilities and practices for linear response Hubbard parameters U and J in Abinit
• Testing Koopmans spectral functionals on the analytically-solvable Hooke's atom
• BinPo: An open-source code to compute the band structure of two-dimensional electron systems
• High Pressure Superconducting transition in Dihydride BiH${}_2$ with Bismuth Open-Channel Framework
• Highly tunable optics across a topological transition in organic polymers
• Ab initio calculations of third-order elastic coefficients
• A novel approach to quantify the structural distortions of U/Th snub-disphenoids and their role in zircon to reidite type phase transitions of uranothorite
• Optimum surface-passivation schemes for near-surface spin defects in silicon carbide
• Quantum Field Theory of Electrons and Nuclei
• High temperature and pressure thermoelasticity of hcp metals from ab initio quasi-harmonic free energy calculations: the beryllium case
• Resolution of intramolecular dipoles and push-back effect of individual molecules on a metal surface
• First-principles study of UO${}_2$ lattice thermal-conductivity: A simple description
• Vibrational dynamics of CO on Pd(111) in and out of thermal equilibrium
• Generating Two-dimensional Ferromagnetic Charge Density Waves via External Fields
• A curved line search algorithm for atomic structure relaxation
• Stochastic path-integral approach for predicting the superconducting temperatures of anharmonic solids
• Ab-initio Van der Waals electrodynamics: polaritons and electron scattering from plasmons and phonons in BN-capped graphene
• On the Fermion Sign Problem in Imaginary-Time Projection Continuum Quantum Monte Carlo with Local Interaction
• Pressure-induced optical anisotropy of HfS${}_2$
• Spin-dimer ground state driven by consecutive charge and orbital ordering transitions in the anionic mixed-valence compound Rb${}_4$O${}_6$
• Crystal structures and high-temperature superconductivity in molybdenum-hydrogen binary system under high pressure
• Density functional investigations on 2D-Be2C as an anode for alkali Metal-ion batteries
• Wigner-Seitz truncated TDDFT approach for the calculation of exciton binding energies in solids
• Beyond Gaussian fluctuations of quantum anharmonic nuclei. The case of rotational degrees of freedom
• Exchange interactions and Tc in rhenium doped silicon: DFT, DFT+U and Monte Carlo calculations
• Type-II Dirac cone and Dirac cone protected by nonsymmorphic symmetry in carbon-lithium compound (C4Li)
• Anomalous metallic oxygen band in the potential superconductor KCa${}_2$Fe${}_4$As${}_4$O${}_2$
• pgm: A Python package for free energy calculations within the phonon gas model
• Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals
• Optimization of ionic configurations in battery materials by quantum annealing
• Neutral band gap of carbon by quantum Monte Carlo methods
• Band parameters and hybridization in 2D semiconductor heterostructures from photoemission spectroscopy
• Strain, Anharmonicity and Finite-Size Effects on the Vibrational Properties of Linear Carbon Chains
• Ising superconductivity in noncentrosymmetric bulk NbSe2
• Efficient variable cell shape geometry optimization
• Two-photon Interface of Nuclear Spins Based on the Opto-Nuclear Quadrupolar Effect
• Effect of electron- and hole-doping on properties of kagome-lattice ferromagnet Fe3Sn2
• Laser Cooling of Nuclear Magnons
• Surface anisotropy of iron oxide nanoparticles and slabs from first principles : influence of coatings and ligands as a test of the Heisenberg model
• Phonon-mediated superconductivity in the Sb-square-net compound LaCuSb${}_2$
• Engineering chiral topological superconductivity in twisted Ising superconductors
• Efficient First-Principles Framework for Overdamped Phonon Dynamics and Anharmonic Electron-Phonon Coupling in Superionic Materials
• Thermodynamic Theory of Linear Optical and Electro-Optic Properties of Ferroelectrics
• Manipulation of the magnetic state of a porphyrin-based molecule on gold: From Kondo to quantum nanomagnet via the charge fluctuation regime
• A study of the density functional methods on the photoabsorption of Bodipy dyes
• SrPd, a candidate material with extremely large magnetoresistance
• Hydrogen trapping at surface and subsurface vacancies of low-index surfaces of Pd
• Two-dimensional orbital-obstructed insulators with higher-order band topology
• Accurate determination of the valence band edge in hard x-ray photoemission spectra using GW theory
• Correlation effects in Ni 3d states of LaNiPO
• Universal Scaling in Intrinsic Resistivity of Two-Dimensional Metal Borophene
• Exploring multichannel superconductivity in ThFeAsN
• Spatial ordering of the charge density waves in NbSe${}_3$
• Semimetal behavior of bilayer stanene
• Magnetic Compton profiles of Ni beyond the one-particle picture: numerically exact and perturbative solvers of dynamical mean-field theory
• Crystal, local atomic and electronic structures of YbFe${}_2$Zn${}_{20-x}$Cd${}_x$ ($0\le x\le 1.4$): a multi-band system with possible coexistence of light and heavy fermions
• First-principles study of Co concentration and interfacial resonance states in Fe${}_{1-x}$Co${}_x$ magnetic tunnel junctions
• Observation of momentum-dependent charge density wave gap in a layered antiferromagnet GdTe3
• Epitaxial growth and transport properties of a metallic altermagnet CrSb on a GaAs (001) substrate
• External-strain-induced semimetallic and metallic phase of chlorographene
• Hydrogen liquid-liquid transition from first principles and machine learning
• Strong electron-phonon coupling in 3D tungsten nitride and coexistence of intrinsic superconductivity and topological nodal line in its 2D limit
• Equation of state of atomic solid hydrogen by stochastic many-body wave function methods
• Influence of pressure on properties of multi-gap type-I superconductor BeAu
• Direct observation of distinct minibands in moiré superlattices
• Intrinsic breakdown strength: theoretical derivation and first-principles calculations
• Fermi surface reconstruction and enhanced spin fluctuations in strained La${}_3$Ni${}_2$O${}_7$ on LaAlO${}_3$(001) and SrTiO${}_3$(001)
• Moiré band theory for M-valley twisted transition metal dichalcogenides
• Quantum geometry and the electric magnetochiral anisotropy in noncentrosymmetric polar media
• Light atom quantum oscillations in UC and US
• Nanoscale and Element-Specific Lattice Temperature Measurements using Core-Loss Electron Energy-Loss Spectroscopy
• Pressure-Induced Structural and Dielectric Changes in Liquid Water at Room Temperature
• Anisotropic, multiband, and strong-coupling superconductivity of the Pb0.64Bi0.36 alloy
• Dynamic Competition Between Hubbard and Superexchange Interactions Selectively Localizes Electrons and Holes Through Polarons
• Fluorine Intercalated Graphene: Formation of a 2D Spin Lattice through Pseudoatomization
• Time-dependent density-functional theory of exciton-exciton correlations in the nonlinear optical response
• Transferability of self-energy correction in tight-binding basis constructed from first principles
• Analysis of Photocatalytic Nitrogen Fixation on Rutile TiO${}_2$(110)
• First-principles study on the electron-phonon coupling and magnetoresistance of LaBi under pressure
• Giant orbital polarization of Ni${}^{2+}$ in square planar environment
• Phonon and defect mediated quantum anomalous Hall insulator to metal transition in magnetically doped topological insulators
• Strain-dependent one-dimensional confinement channels in twisted bilayer 1T${}^{\prime }$-WTe${}_2$
• Computational characterization of novel nanostructured materials: A case study of NiCl${}_2$
• Strong electron-phonon coupling and phonon-induced superconductivity in tetragonal C${}_3$N${}_4$ with hole doping
• Raman spectroscopy of K_xCo_{2-y}Se_2 single crystals near the ferromagnet-paramagnet transition
• Reconstruction of attosecond beating by interference of two-photon interband transitions in solids
• Chains of magnetic ions in NH${}_4^{+}$-intercalated vanadium pentoxide
• Phase diagram and superconductivity of polonium hydrides under high pressure
• Imaging Nanoscale Carrier, Thermal, and Structural Dynamics with Time-Resolved and Ultrafast Electron Energy-Loss Spectroscopy
• Electronic reconstruction and interface engineering of emergent spin fluctuations in compressively strained La${}_3$Ni${}_2$O${}_7$ on SrLaAlO${}_4$(001)
• The exciton-polariton properties of hexagonal BN based microcavity and their potential applications in BEC and superconductivity
• Anomalously high supercurrent density in a two-dimensional topological material
• Charge quenching at defect states in transition metal dichalcogenide-graphene van der Waals heterobilayers
• Static and Fluctuating Magnetic Moments in the Ferroelectric Metal LiOsO${}_3$
• Fingerprints for anisotropic Kondo lattice behavior in the quasiparticle dynamics of the kagome metal Ni${}_3$In
• Lattice dynamics and spin-phonon coupling in the kagome spin ice HoAgGe
• Electron-mediated anharmonicity and its role in the Raman spectrum of graphene
• Atomistic Graph Neural Networks for metals: Application to bcc iron
• Electronic structure of boron and aluminum $\delta$-doped layers in silicon
• Enhancement of spin mixing conductance by $s$-$d$ orbital hybridization in heavy metals
• Infrared spectroscopy study of kagome material CsTi${}_3$Bi${}_5$
• Stabilization of antiferromagnetism in 1T-Fe${}_{0.05}$TaS${}_2$
• Polymorphism and thermodynamic ground state of Silver fulminate studied from van der Waals density functional calculations
• Electric Field Effects on the Optical Vibrations in AB-Stacked Bilayer Graphene
• Phase diagram and superconductivity of Calcium Alanates under pressure
• Light Induced Charge Transfer from Transition-metal Doped Aluminium Clusters to Carbon Dioxide
• First principles calculations of band offsets at heterovalent $\epsilon$-Ge/In${}_x$Al${}_{1-x}$As interfaces
• Photogalvanic Shift Currents in BiFeO3 --LaFeO3 Superlattices
• A composite ansatz for the calculation of dynamical structure factor
• Pressure-induced Superconductivity in dual-topological semimetal Pt2HgSe3
• Magnetic properties of isolated Re ion and Re-Re complex in ZnO studied by GGA +U approach
• Tailoring topological states in silicene using different halogen-passivated Si(111) substrates
• Interaction effects in a two-dimensional AlSi${}_6$P nanosheet: A first-principles study on the electronic, mechanical, thermal, and optical properties
• Quantum geometric bounds in spinful systems with trivial band topology
• An alternative GPU acceleration for a pseudopotential plane-waves density functional theory code with applications to metallic systems
• Enhancing catalyst activity of two-dimensional C${}_4$N${}_2$ through doping for the hydrogen evolution reaction
• Large spontaneous Hall effect with flexible domain control in an antiferromagnetic material TaMnP
• Optical properties of TiS${}_3$ as a novel thin film for single-junction and tandem solar cells
• Imaginary-time time-dependent density functional theory for periodic systems
• Transition States Energies from Machine Learning: An Application to Reverse Water-Gas Shift on Single-Atom Alloys
• Strong-coupling superconductivity of the Heusler-type compound ScAu2Al: Ab-initio studies
• Influence of Carrier-Carrier Interactions on the Sub-threshold Swing of Band-to-Band Tunnelling Transistors
• Orbital-slective behaviour in cubanite CuFe2S3
• Ultralow lattice thermal conductivity and high thermoelectric performance near room temperature of Janus monolayer HfSSe
• Cerium doped graphene-based materials towards oxygen reduction reaction catalysis
• PARPHOM: PARallel PHOnon calculator for Moiré systems
• GPR_calculator: An On-the-Fly Surrogate Model to Accelerate Massive Nudged Elastic Band Calculations
• Tuning electrochemical properties and thermal stability of YSZ mesoporous thin films for SOFC applications
• T2 phase site occupancies in the Cr--Si--B system: a combined synchroton-XRD/first-principles study
• Hybrid-Order Topological Phase And Transition in 1H Transition Metal Compounds
• Shear-resistant topology in quasi one-dimensional van der Waals material Bi${}_4$Br${}_4$
• Hydrogen-Ti${}^{3+}$ Complex as a Possible Origin of Localized Electron Behavior in Hydrogen-Irradiated SrTiO${}_3$
• Electric field-induced oxygen vacancies in YBa2Cu3O7
• Small electron polarons bound to interstitial tantalum defects in lithium tantalate
• Friedel oscillations responsible for stacking fault of adatoms: The case of Mg(0001) and Be(0001)
• Thermal formation of carbynes
• An ab initio study of the static, dynamic and electronic properties of some liquid 5d transition metals near melting
• Subspace-Based Local Compilation of Variational Quantum Circuits for Large-Scale Quantum Many-Body Simulation
• Evidence of phase stability, topological phonon and temperature-induced topological phase transition in rocksalt SnS and SnSe
• Phonon Localization in Heat Conduction
• Electronic switching of topology in LaSbTe
• Fermi Level Engineering and Mechanical Properties of High Entropy Carbides
• Functionalized Tellurene; a candidate large-gap 2D Topological Insulator
• Anisotropy and Isotope Effect in Superconducting Solid Hydrogen
• Determining Quasi-Equilibrium Electron and Hole Distributions of Plasmonic Photocatalysts using Photomodulated X-ray Absorption Spectroscopy
• Mastering the growth of antimonene on Bi2Se3: strategies and insights
• Encoded probabilistic imaginary-time evolution on a trapped-ion quantum computer for ground and excited states of spin qubits
• NMR and NQR parameters of ethanol crystal
• Dichotomy of saddle points in energy bands of a monolayer NbSe${}_2$
• Ferroelectric ZrO${}_2$ monolayers as buffer layers between SrTiO${}_3$ and Si
• Influence of the different strains components on the uniaxial magnetic anisotropy constants for (Ga,Mn)As bulk system: a First-Principles Study
• Strength of the Hubbard potential and its modification by breathing distortion in ${\text{BaBiO}}_3$
• Specific heat analyses on optical-phonon-derived uniaxial negative thermal expansion system $Tr$Zr${}_2$ ($Tr$ = Fe and Co${}_{1-x}$Ni${}_x$)
• Machine-Learning Surrogate Model for Accelerating the Search of Stable Ternary Alloys
• Ab initio based description of the unusual temperature increase of the electric field gradient at Ti sites in rutile TiO2
• Ultrafast pseudomagnetic fields from electron-nuclear quantum geometry
• Giant Enhancement of Superconductivity in Zr Point Contacts
• Strong electron-phonon coupling in Ba${}_{1-x}$Sr${}_x$Ni${}_2$As${}_2$
• Localized State-Induced Enhanced Intrinsic Phonon-Free Optical Transition in Silicon Nanocrystals
• Effects of biaxial strain on the impurity-induced magnetism in P-doped graphene and N-doped silicene: A first principles study
• Melting behavior of CaO at high temperature and pressure: a molecular dynamics study
• Probing $C{a}_{3}T{i}_2{O}_7$ crystal structure at the atomic level: Insights from ${}^{111m}Cd{/}^{111}Cd$ PAC spectroscopy and ab-initio studies
• Dominant two-dimensional electron-phonon interactions in the bulk Dirac semimetal Na3Bi
• First-principles study of hydrogen dynamics in monoclinic TiO
• Self-consistent DFT+$U$+$V$ study of oxygen vacancies in SrTiO${}_3$
• Ferroelectric $\pi$-stacks of molecules with the energy gaps in the sunlight range
• Non-Hermitian Boundary in a Surface Selective Reconstructed Magnetic Weyl Semimetal
• Tuning the electronic and chemisorption properties of hexagonal MgO nanotubes by doping - Theoretical study
• Relation between the strength and dimensionality of defect-free carbon crystals
• First-principles study on luminescence properties of Eu-doped defect pyrochlore oxide KNbWO${}_6\cdot$H${}_2$O:Eu${}^{3+}$
• Quantum phase estimation based filtering: performance analysis and application to low-energy spectral calculation
• Sliding properties of Transition Metal Dichalcogenide bilayers
• Revisiting the stable structure of the Cu${}_4$ complex in silicon
• Lattice deformation on flat-band modulation in 3D Hopf-linked carbon allotrope: Hopfene
• Optical, electronic and structural properties of ScAlMgO4
• Phonon density of states of magnetite (\ce{Fe3O4}) nanoparticles via molecular dynamics simulations
• Selective Fabrication of Monolayer 1H- and 1T'-WTe2
• Magnon sensing of NO, NO${}_2$ and NH${}_3$ gas capture on CrSBr monolayer
• Theory for Tunnel Magnetoresistance Oscillation
• Thermoelectric power factor under strain-induced band-alignment in the half-Heuslers NbCoSn and TiCoSb
• Spin-State Engineering of Single Titanium Adsorbates on Ultrathin Magnesium Oxide
• Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSO
• First-Principle Investigation Of Near-Field Energy Transfer Between Localized Quantum Emitters in Solids
• Non-perturbative $ab$ $initio$ approach for calculating the electrical conductivity of a liquid metal
• Induction of Large Magnetic Anisotropy Energy and Formation of Multiple Dirac States in SrIrO${}_3$ Films: Role of correlation and spin-orbit coupling
• THz range Faraday rotation in the Weyl Semimetal Candidate $\mathrm{C}{\mathrm{o}}_2\mathrm{TiGe}$
• Predicting electronic screening for fast Koopmans spectral functional calculations
• Hydrogen plasma favored modification of anatase TiO${}_2$ (001) surface with desirable water splitting performance
• Cubic C${}_{20}$: An intrinsic superconducting carbon allotrope
• Nature of field-induced transitions and hysteretic magnetoresistance in non-collinear antiferromagnet EuIn2As2
• Delocalization of interacting directed polymers on a periodic substrate: Localization length and critical exponents from non-Hermitian spectra
• Purely anharmonic charge-density wave in the 2D Dirac semimetal SnP
• Theory of ultrafast magnetization of non-magnetic semiconductors with localized conduction bands
• Magnetic-field-induced Anderson localization in orbital selective antiferromagnet BaMn${}_2$Bi${}_2$
• Clean Os(0001) electronic surface states: a first-principle fully relativistic investigation
• Metal-Insulator Transition of Solid Hydrogen by the Antisymmetric Shadow Wave Function
• Superconductivity in cubic La3Al with interstitial anionic electrons
• Highly anisotropic thermoelectric properties of carbon sulfide monolayers
• Low compressible BP${}_3$N${}_6$
• Current-induced spin polarization at metallic surfaces from first-principles
• Rigidity of the conductance of anchored dithioazobenzene opto-mechanical switch
• Partially deorbitalized meta-GGA
• Magnetic domain wall dynamics under external electric field in bilayer CrI${}_3$
• Small influence of magnetic ordering on lattice dynamics in TaFe${}_{1.25}$Te${}_3$
• HighNESS Conceptual Design Report: Volume I
• Quaternary borocarbides: a testbed for DFT for superconductors
• Thermodynamic properties of fcc lead: A scalar and fully relativistic first principle study
• Unlocking Doping Effects on Altermagnetism in MnTe: Emergence of Quasi-altermagnetism
• Interplay between inversion and translation symmetries in trigonal PtBi${}_2$
• Tunable Contact Resistance in Transition Metal Dichalcogenide Lateral Heterojunctions
• Effects of strain on electronic and magnetic properties of Co/WS${}_2$ junction: a density functional and Monte Carlo study
• Negatively enhanced thermopower near a Van Hove singularity in electron-doped Sr${}_2$RuO${}_4$
• Quantum-well tunneling anisotropic magnetoresistance above room temperature
• Pressure tuning of competing interactions on a honeycomb lattice
• Teaching oxidation states to neural networks
• Prediction of fundamental properties of Be-B-Ta based novel ternary compounds from first-principles calculations
• Electrochemical stability and light-harvesting ability of silicon photoelectrodes in aqueous environments
• Intrinsic spin-valley locking for conducting electrons in metal-semiconductor-metal lateral hetero-structures of $1H$-transition-metal dichalcogenides
• Hydrogen-Storing Salt NaCl(H${}_2$) Synthesized at High Pressure and High Temperature
• LanTraP: A code for calculating thermoelectric transport properties with the Landauer formalism
• The Li-F-H Ternary System at High Pressures
• The physical and mechanical properties of hafnium orthosilicate: experiments and first-principles calculations
• Strain-induced collapse of Landau Levels in real Weyl semimetals
• Converging tetrahedron method calculations for the nondissipative parts of spectral functions
• Mapping rules from nodal line semimetal to topological crystalline insulator in face centered cubic lattice
• Efficacious symmetry-adapted atomic displacement method for lattice dynamical studies
• Optical properties of monolayer, multilayer, and bulk BiI${}_3$ studied using time-dependent density functional theory
• Pressure driven Weyl-topological insulator phase transition in Weyl semimetal SrSi${}_2$
• IrRep: symmetry eigenvalues and irreducible representations of ab initio band structures
• Extraordinary thermoelectric performance of ABaX compared to Bi${}_2$Te${}_3$
• Superconductivity in Mo${}_4$Ga${}_{20}$As with Endohedral Gallium Clusters
• Electron correlation effects in paramagnetic cobalt
• Robustness of momentum-indirect interlayer excitons in MoS2/WSe2 heterostructure against charge carrier doping
• Li${}_x$CoO${}_2$ phase stability studied by machine learning-enabled scale bridging between electronic structure, statistical mechanics and phase field theories
• Direct driving of electronic and phononic degrees of freedom in a honeycomb bilayer with infrared light
• Organic crystalline polymers: structural properties and way to synthesis under high pressure
• Coexistence of spontaneous polarization and superconductivity in hole-doped oxyhydrides ATiO_2H (A=K, Rb, Cs): first-principles study
• Characterization of the superconducting phase in tellurium hydride at high pressure
• Chemical physics of superconductivity in layered yttrium carbide halides from first principles
• Optical conductivity and vibrational spectra of the narrow-gap semiconductor FeGa${}_3$
• Stability and superconductivity of K-Y-H hydrides under high pressure
• Understanding mechanisms of thermal expansion in PbTiO${}_3$ thin-films from first principles: role of high-order phonon-strain anharmonicity
• Prediction of the Al-rich part of the Al-Cu phase diagram using cluster expansion and statistical mechanics
• Atomistic simulations of the interaction of basal dislocations with MgZn${}_2$ precipitates in Mg alloys
• When Quantum Fluctuations Meet Structural Instabilities: The Isotope- and Pressure-Induced Phase Transition in the Quantum Paraelectric NaOH
• Oxidation of 2D electrenes: structural transition and the formation of half-metallic channels protected by oxide layers
• Ultimate In-plane Magnetoresistance Ratio of Graphene by Controlling the Gapped Dirac Cone through Pseudospin
• The hidden order in URu2Si2: Symmetry-induced anti-toroidal vortices
• Carbonaceous sulfur hydride system: the strong-coupled room-temperature superconductor with a low value of Ginzburg-Landau parameter
• Microscopic theory of refractive index applied to metamaterials: Effective current response tensor corresponding to standard relation $n^2={\epsilon }_{\mathrm{eff}}{\mu }_{\mathrm{eff}}$
• Spin-glass state induced by Mn-doping into a moderate gap layered semiconductor SnSe${}_2$
• Globally Constructed Adaptive Local Basis Set for Spectral Projectors of Second Order Differential Operators
• Study on Susceptibilities of Superconductors BaPtSb and BaPtAs with Honeycomb Structure
• The maximal superconductivity in proximity to charge density wave quantum critical point in Cu${}_x$TiSe${}_2$
• Plasmon-polariton modes in fullerenes
• Electronic properties of graphyne-$N$ monolayer and its multilayer: even-odd effect and topological nodal line semimetalic phases
• Van der Waals epitaxy of Weyl-semimetal Td-WTe${}_2$
• Pressure-induced superconductivity in a novel germanium allotrope
• Enhanced Twist-Averaging Technique for Magnetic Metals: Applications using Quantum Monte Carlo
• Stacking-Mediated Diffusion of Ruthenium Nanoclusters in Graphite
• Chirality-tunable non-linear Hall effect
• Anomalous temperature dependence of optical and acoustic phonons in Bi${}_2$Se${}_3$ arising from stacking faults
• MateriApps LIVE! and MateriApps Installer: Environment for starting and scaling up materials science simulations
• Single-dislocation phonons: atomic-scale measurement and their thermal properties
• A first-principles study of superconductivity on RbH by doping without applied pressure
• Trigonal warping effects on optical properties of anomalous Hall materials
• Tilted Dirac Fermions
• Evolution of electronic and magnetic properties of Sr${}_2$IrO${}_4$ under strain
• Large Rashba parameter for 4d strongly correlated perovskite oxide SrNbO3 ultrathin films
• Evidence of linear and cubic Rashba effect in non-magnetic heterostructure
• Synthesis of technetium hydride TcH${}_{1.3}$ at 27 GPa
• Rationalizing doping and electronic correlations in LaFe${}_2$As${}_2$
• Atom-Specific Probing of Electron Dynamics in an Atomic Adsorbate by Time-Resolved X-ray Spectroscopy
• Anomalous transient blueshift in the internal stretch mode of CO/Pd(111)
• Magnetic and electronic properties of 1D hybrid nanoobjects composed of alternating polycyclic hydrocarbon regions and double carbon chains
• Stacking up electron-rich and electron-deficient monolayers to achieve extraordinary mid- to far-infrared excitonic absorption: Interlayer excitons in the C3B/C3N bilayer
• Topological Phases in Coupled Polyyne Chains
• Prediction for two spatially modulated superfluids: ${}^4$He on fluorographene and on hexagonal BN
• Polaron Self-localization in White-light Emitting Hybrid Perovskites
• 2D to 1D magnetic interactions evolution in Cu${}_2$F${}_{5-x}$ through electron doping by fluoride non-stoichiometry
• Transitions in Xenes between excitonic, topological and trivial insulator phases: influence of screening, band dispersion and external electric field
• Large modulation of thermal transport in 2D semimetal triphosphides by doping-induced electron-phonon coupling
• Multiband superconductivity in the topological Kramers nodal-line semimetals
• Unconventional phonon spectra and obstructed edge phonon modes
• A rutile-based homologous series Na(PtO${}_2$)${}_{2n+1}$ discovered by computationally assisted high-pressure synthesis
• Electronic structure of the Ge/Si(105) hetero-interface
• Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity?
• Carrier filtering effect for enhanced thermopower in a body-centered tetragonal ruthenate
• (110) Facet of MgTe Zinc Blende Semiconductor: A Holy Grail for Modern Spintronics
• Non-Enzymatic Graphene-Based Biosensors for Continuous Glucose Monitoring
• The relevance of structural variability in the time-domain for computational reflection anisotropy spectroscopy at solid-liquid interfaces
• Anisotropic Optical Conductivity Accompanied by a Small Energy Gap in One-Dimensional Thermoelectric Telluride Ta4SiTe4
• Real-space study of the optical absorption in alternative phases of silicon
• Nonlinear magnetotransport in MoTe${}_2$
• Topological and superconducting properties of two-dimensional C6-2x(BN)x biphenylene network: a first-principles investigation
• Spectral Operator Representations
• Universal Chemical Formula Dependence of $Ab$ $Initio$ Low-Energy Effective Hamiltonian in Single-Layer Carrier Doped Cuprate Superconductors -- Study by Hierarchical Dependence Extraction Algorithm
• Non-degenerate valleys in the half-metallic ferromagnet Fe/WS${}_2$
• First-principles calculation of higher-order elastic constants from divided differences
• Dissecting van der Waals interactions with Density Functional Theory -- Wannier-basis approach
• Probing Intrinsic Elastic Properties of Multilayer Graphene -- a New Mechanical Constant
• Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
• Incorporation of Mn in Al${}_x$Ga${}_{1-x}$N probed by x-ray absorption and emission spectroscopy, high-resolution microscopy, x-ray diffraction and first-principles calculations
• High-entropy magnetism of murunskite
• Strong atomic reconstruction in twisted bilayers of highly flexible InSe: Machine-Learned Interatomic Potential and continuum model approaches
• Mechanotunable monatomic metal structures at graphene edges
• Discovery of Novel Silicon Allotropes with Optimized Band Gaps to Enhance Solar Cell Efficiency through Evolutionary Algorithms and Machine Learning
• Role of host/guest coupling in stabilizing the phases of the over-tolerant hybrid perovskite MHyPbX3
• Thermoelectric properties of graphyne from first-principles calculations
• Electronic structure and thermoelectric properties of CoTiSi half-Heusler alloy: Doping overtones
• A DFT+$U$+$V$ study of pristine and oxygen-deficient HfO${}_2$ with self-consistent Hubbard parameters
• The linear-mixing approximation in silica-water mixtures at planetary conditions
• Electronic correlations and spin-charge-density stripes in double-layer La${}_3$Ni${}_2$O${}_7$
• Vibrational stability of graphene under combined shear and axial strains
• Phonon-mediated superconductivity in transition-metal trioxides XO3 (X = Ru, Re, Os, Ir, Pt) under pressure
• Unveiling the nature of electronic transitions in RbV${}_3$Sb${}_5$ with Avoided Level Crossing $\mu$SR
• Superconductivity in barium hydrides via incorporation of light elements
• Transmission of radio-frequency waves and nuclear magnetic resonance in lanthanum superhydrides
• Origin of multiple skyrmion phases in EuAl4
• Charge Orders in Fully Intercalated Bilayer TaSe${}_2$: Dependence on Interlayer Stacking and Intercalation Sites
• Specific Heat Capacity of TiO2 Nanoparticles
• How to choose efficiently the size of the Bethe-Salpeter Equation Hamiltonian for accurate exciton calculations on supercells
• Symmetry-driven Intrinsic Nonlinear Pure Spin Hall Effect
• Layered Topological Antiferromagnetic Metal at Room Temperature -- YbMn${}_2$Ge${}_2$
• Sliding-induced topological transitions in bilayer biphenylene
• Wannier-Function-Based Approach to Coupled Exciton-Phonon-Photon Dynamics in Two-Dimensional Semiconductors
• Ferromagnetism and structural phase transition in rhombohedral PrIr3
• Lithium-ion dynamics in synthetic quartz studied via the NMR of implanted ${}^8$Li${}^{+}$
• Band-spin-valley coupled exciton physics in antiferromagnetic MnPS${}_3$
• Coexistence of charge density wave and field-tuned magnetic states in TmNiC${}_2$
• Energy transfer between localized emitters in photonic cavities from first principles
• Contacts for organic switches with carbon-nanotube leads
• Intrinsic defects as a source of $\text{n}$-type conductivity in CrSBr
• Ferroelectric switching control of spin current in graphene proximitized by In${}_2$Se${}_3$
• High pressure and temperature thermoelasticity of hcp osmium from ab initio quasi-harmonic theory
• Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
• Jahn-Teller-like Distortion in a One-dimensional π-Conjugated Polymer
• Quantum-size effects on chemisorption properties: CO on Cu ultrathin films
• Tunable electronic energy level alignment and exciton diversity in organic-inorganic van der Waals heterostructures
• Impact of strong electronic correlations on altermagnets: the case of NiS2
• Multiple pre-edge structures in Cu K-edge of high Tc cuprates revealed by high resolution x-ray absorption spectroscopy
• Identifying materials with charge-spin physics using charge-spin susceptibility computed from first principles
• Tuning color centers at a twisted interface
• Photo-Physical Characteristics of Boron Vacancy-Derived Defect Centers in Hexagonal Boron Nitride
• Carrier Multiplication in Silicon Nanocrystals: Theoretical Methodologies and Role of the Passivation
• Vibrational Entropy Investigation in High Entropy Alloys
• Half-metallicity and wandering axis ferromagnetism in Fe${}_2$Ti${}_{1-x}$Mn${}_x$Sn (0 $<x\le$ 0.3) Heusler Alloys
• Tuning spin currents in collinear antiferromagnets and altermagnets
• Ab-initio approach to the stability and the structural, electronic and magnetic properties of the (001) Znfe2O4 surface terminations
• Understanding electronic excited states in BiFeO${}_3$ via ab initio calculations and symmetry analysis
• Metallic hydrogen with a strong electron-phonon interaction at a pressure of 300-500 GPa
• First-principles study of the structural, phonon, elastic, and thermodynamic properties of Al${}_3$Ta compound under high pressure
• Generalized density functional theory framework for the non-linear density response of quantum many-body systems
• Atomic, electronic, and superconducting properties of Zr${}_2$Ir compound
• DiracBilinears.jl: A package for computing Dirac bilinears in solids
• Reexamining Circular Dichroism in Photoemission From a Topological Insulator
• Nature of frontier quasi-particle states in nitrogen-base systems
• Exploration of metastable A-site-ordered perovskites (Ca,Ba)FeO3-δ by computationally-guided multi-step synthesis
• Super-hard and superconducting boron clathrates in the prediction of U-B compounds
• Effects of Homogeneous Doping on Electron-Phonon Coupling in SrTiO3
• Flat Band Generation through Interlayer Geometric Frustration in Intercalated Transition Metal Dichalcogenides
• Ab initio study of angle-resolved electron reflection spectroscopy of few-layer graphene
• Synchrotron x-ray diffraction and DFT study of non-centrosymmetric EuRhGe3 under high pressure
• Intersystem Crossing and Exciton-Defect Coupling of Spin Defects in Hexagonal Boron Nitride
• Weyl Semimetallic Phase in High Pressure CrSb${}_2$ and Structural Compression Studies of its High Pressure Polymorphs
• Kondo-like behavior in a mixed valent oxypnictide $\mathrm{L}{\mathrm{a}}_3\mathrm{C}{\mathrm{u}}_4{\mathrm{P}}_4{\mathrm{O}}_2$
• Stochastic GW calculations for molecules
• Study on the free corrosion potential at an interface between an Al electrode and an acidic aqueous NaCl solution through density functional theory combined with the reference interaction site model
• Anomalous amplitude mode dynamics below the expected charge-density-wave transition in 1$T$-VSe${}_2$
• A Theoretical Simulation of Deformed Carbon Nanotubes with Adsorbed Metal Atoms: Enhanced Reactivity by Deformation
• Pressure-induced collapse of ferromagnetism in Nickel
• Determination of superexchange interactions for the CuO${}_2$ chains in LiCu${}_2$O${}_2$
• Time-Energy Uncertainty Limit for spin-related wavepacket evolution
• Quasiparticle self-consistent $GW$ band structures and phase transitions of LiAlO${}_2$ in tetrahedrally and octahedrally coordinated structures
• Realizing high Near-Room-Temperature Thermoelectric Performance in n-type Ag2Se through Rashba Effect and Entropy Engineering
• Large Seebeck coefficient driven by "pudding mold" flat band in hole-doped CuRhO${}_2$
• Orthorhombic metal carbide-borides MeC${}_2$B${}_{12}$ (Me=Mg, Ca, Sr) from first principles: structure, stability and mechanical properties
• Symmetry induced phonon renormalization in few layers of 2H-MoTe${}_2$ transistors: Raman and first-principles studies
• Thermal conductivity of intrinsic semiconductor at elevated temperature: role of four-phonon scattering and electronic heat conduction
• Exploring positron characteristics utilizing two new positron-electron correlation schemes based on three electronic-structure calculation methods
• Oxygen sublattice disorder and valence state modulation in infinite-layer nickelate superlattices
• Multichannel active-space embedding of atomic multiplets in plane-wave DFT/PAW for core-level spectroscopies
• Observation of quantum oscillations near the Mott-Ioffe-Regel limit in CaAs3
• Phonon spectra, quantum geometry, and the Goldstone theorem
• Chemically induced ferromagnetism near room temperature in single crystal (Zn${}_{1-x}$Cr${}_x$)Te half-metal
• Online simulation powered learning modules for materials science
• Prediction of Antiferromagnetism in Barium Chromium Phosphide Confirmed after Synthesis
• Superconductivity, valence-skipping and topological crystalline metal in AgSnSe${}_2$
• Validation of constant mean free path and relaxation time approximations for metal resistivity: explicit treatment of electron-phonon interactions
• Normal Fermi Surface in the Nodal Superconductor CeCoIn${}_5$ Revealed via Thermal Conductivity
• Electron and phonon spectra dynamics and features of phase transitions in sodium at P=0-100 GPa
• What can one learn about material structure given a single first-principles calculation?
• Polarization discontinuity driven two dimensional electron gas at A${}_2$Mo${}_3$O${}_8$/B${}_2$Mo${}_3$O${}_8$ (A, B : Zn,Mg,Cd) interfaces
• Influence of C${}_6$H${}_4$(OH)${}_2$ isomers on water disinfection by photocatalysis: a computational study
• Interaction of dopants with the I${}_3$-type basal stacking fault in hexagonal-diamond Si
• Mechanical, optoelectronic and thermoelectric properties of half-Heusler p-type semiconductor BaAgP: A DFT investigation
• Material Optimization of Potential High-$T_{\text{c}}$ Superconducting Single-layer Cuprates
• Variational formulation for Wannier functions with entangled band structure
• Self-energy corrected tight binding parameters for few p-block semiconductors in the hybridized atomic orbital basis constructed from first principles
• Time-Reversal Symmetry in RDMFT and pCCD with Complex-Valued Orbitals
• Charge correlation in V${}_2$OPO${}_4$ probed by hard x-ray photoemission spectroscopy
• Signatures of valley drift in the diversified band dispersions of bright, gray, and dark excitons in MoS2 monolayers under uni-axial strains
• Theoretical Predictions of MB5N5: Atom-Stuffed Boronitride Clathrate Cages Derived from the High-Pressure Superhydride
• An ab-initio study of the electron-phonon coupling within a Cr(001)-surface
• From strong to weak correlations in breathing-mode kagome van der Waals materials: Nb${}_3$(F,Cl,Br,I)${}_8$ as a robust and versatile platform for many-body engineering
• Dual quantum locking: Dynamic coupling of hydrogen and water sublattices in hydrogen filled ice
• The systematic study on the stability and superconductivity of Y-Mg-H compounds under high pressure
• Comment to "Imaging the atomic orbitals of carbon atomic chains with field-emission electron microscopy"
• AFLOW$\pi$: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians
• Quantum-Confined Tunable Ferromagnetism on the Surface of a van der Waals Antiferromagnet NaCrTe2
• Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics
• Identifying topological excitonic insulators via bulk-edge correspondence
• First-principles derived force field for h-BN monolayer nanostructures: Applications to sheets, nanotubes and nanotori
• Sesame-Style Decomposition of KS-DFT Molecular Dynamics for Direct Interrogation of Nuclear Models
• Direct measurement of 2DEG states in shallow Si:Sb $\delta$-layers
• Frustrated network of indirect exchange paths between tetrahedrally coordinated Co in Ba2CoO4
• Approaches to tunnel magnetoresistance effect with antiferromagnets
• Magnetic-field-induced electronic instability of Weyl-like fermions in compressed black phosphorus
• Non collinear Magnetism and Phonon Dispersion Relation in Vacancy Induced Phosphorene Monolayer
• The antiferromagnetic phase transition in the layered Cu${}_{0.15}$Fe${}_{0.85}$PS${}_3$ semiconductor: experiment and DFT modelling
• Ternary Phase Diagram of Nitrogen Doped Lutetium Hydrides
• Stacking sequence determines Raman intensities of observed interlayer shear modes in 2D layered materials - A general bond polarizability model
• Pressure-induced high temperature superconductivity in H3X (X=As, Se, Br, Sb, Te and I)
• Pressure-Induced Mechanical Instabilities in Cubic SiC: Structural and Electronic Properties
• Non-equilibrium Green's Function and First Principle Approach to Modeling of Multiferroic Tunnel Junctions
• Inter-quintuple layer coupling and topological phase transitions in the chalcogenide topological insulators
• Machine Learning Interatomic Potentials Enable Molecular Dynamics Simulations of Doped MoS2
• Full-band Monte Carlo simulation of two-dimensional electron gas in (Al${}_x$Ga${}_{1-x}$)${}_2$O${}_3$/Ga${}_2$O${}_3$ heterostructures
• Construction of optimized tight-binding models using \textit{ab initio} Hamiltonian: Application to monolayer $2H$-transition metal dichalcogenides
• First-principles perspective on full-spectrum infrared photodetectors from doping an excitonic insulator
• An Air-Stable and Atomically Thin Graphene/Gallium Superconducting Heterostructure
• Record high superconducting transition temperature in Ti${}_{1-x}$Mn${}_x$ alloy with rich magnetic element Mn
• Liquid metals: early contributions and some recent developments
• Terahertz magneto-optical response in ferromagnetic Fe-Co-Al alloys
• Confinement Heteroepitaxy: Realizing Atomically Thin, Half-van der Waals Materials
• Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies
• Advancing Quantum Many-Body GW Calculations on Exascale Supercomputing Platforms
• Selective incorporation of antimony into gallium nitride
• Anharmonic effects on the reflectivity of CaS and MgS: A first-principles based study
• Sn${}_{0.06}$Cr${}_3$Te${}_4$: A Skyrmion Superconductor
• Collective mode excitations and simulated $L$-edge resonant-inelastic x-ray scattering spectra in antiferromagnetic Ca${}_2$RuO${}_4$
• Application of bond valence method in the non-isovalent semiconductor alloy (GaN)${}_{1-x}$(ZnO)${}_x$
• Electronic band structure from quasiparticle interference and Landau quantization in WTe${}_2$
• A priori error analysis of linear and nonlinear periodic Schr{ö}dinger equations with analytic potentials
• Theoretical prediction of Structural Stability and Superconductivity in Janus Ti2CSH MXene
• Multi-modal electron microscopy study on decoherence sources and their stability in Nb based superconducting qubit
• The rich phase diagram of the prototypical iridate Ba${}_2$IrO${}_4$: Effective low-energy models and metal-insulator transition
• Strong long-wavelength electron-phonon coupling in Ta${}_2$Ni(Se,S)${}_5$
• Three-orbital continuous model for $1H$-type metallic transition-metal dichalcogenide monolayers
• Attractive interactions between like-oriented surface steps from an ab initio perspective: Role of the elastic and electrostatic contributions
• Origin of the charge density wave state in BaFe${}_2$Al${}_9$
• Splitting of electronic spectrum in paramagnetic phase of itinerant ferromagnets and altermagnets
• Layer-dependent spin-resolved electronic structure of ferromagnetic triple-layered ruthenate Sr${}_4$Ru${}_3$O${}_{10}$
• A combined experimental and theoretical study of the electronic and vibrational properties of bulk and few-layer Td-WTe2
• Element-specific ultrafast lattice dynamics in monolayer WSe2
• Searching for high magnetization density in bulk Fe: the new metastable Fe${}_6$ phase
• Calculation of the specific heat of optimally K-doped BaFe${}_2$As${}_2$
• Semimetallic and semiconducting graphene-hBN multilayers with parallel or reverse stacking
• A computational materials science paradigm for a Course-based Undergraduate Research Experience (CURE)
• Wannier Functions Dually Localized in Space and Energy
• Fast hydrogen atom diffraction through monocrystalline graphene
• Accelerating Optical Absorption Spectra and Exciton Energy Computation for Nanosystems via Interpolative Separable Density Fitting
• Properties of bilayer graphene-like Si${}_2$C${}_{14}$ semiconductor using first-principle calculations
• Phase transition and enhanced hardness of LaB4 under pressure
• The electronic structure of a doped Mott-Hubbard surface
• Electric field manipulation of magnetization in an insulating dilute ferromagnet through piezoelectromagnetic coupling
• A new generation of effective core potentials: Selected lanthanides and heavy elements II
• Frustrated phonon with charge density wave in vanadium Kagome metal
• Enhanced thermoelectric properties of two-dimensional Janus ferromagnetic LaBrI with strain-induced valley degeneracy
• Realizing high-temperature superconductivity in compressed molecular-hydrogen through Li doping
• Guest-induced phase transition leads to polarization enhancement in MHyPbCl3
• Tunable Topological Phase Transitions in a Piezoelectric Janus Monolayer
• Vertical quantum confinement in bulk MoS${}_2$
• Electronic Temperature-Driven Phase Stability and Structural Evolution of Iron at High Pressure
• Shift current in 2D Janus Transition-Metal Dichalcogenides: the role of excitons
• Enhanced thermopower in a magnetic semiconductor EuTe4 with multiple charge-density-wave instabilities/
• The emergence of interface states in graphene/transition metal dichalcogenides heterostructure with lateral interface
• Nonlocal electrodynamics of two-dimensional anisotropic magneto-plasmons
• Electronic structure of monolayer-CrTe${}_2$: an antiferromagnetic 2D van der Waals material
• Interstitial Fe-Cr alloys: Tuning of magnetism by nanoscale structural control and by implantation of nonmagnetic atoms
• LaO as a candidate substrate for realizing superconductivity in FeSe epitaxial film
• Symmetry-broken ground state and phonon mediated superconductivity in Kagome CsV${}_3$Sb${}_5$
• Electronic and Spin-Orbit Properties of hBN Encapsulated Bilayer Graphene
• TDPAC and first-principles study of electronic and structural properties of Pd-vacancy complex in undoped germanium
• Epitaxial strain induced magnetic transitions and phonon instabilities of the tetragonal SrRuO3
• GENIUS: An Agentic AI Framework for Autonomous Design and Execution of Simulation Protocols
• Phonon Dispersion Calculation for Binary Alloys Using WDM Approach
• Trajectory-dependent energy loss for swift He atoms axially scattered off a silver surface
• Nernst power factor and figure of merit in compensated semimetal ScSb
• First principles investigation of thermal conductivity in Magnesium Selenide(MgSe) with different crystalline phase
• Radical Anion Functionalization of Two-Dimensional Materials as a Means of Engineering Simultaneously High Electronic and Ionic Conductivity Solids
• Local Coordination Modulates the Reflectivity of Liquefied Si-Ge Alloys
• Effect of arsenic doping on structural and electronic properties of MoSe${}_2$ monolayer: an ab initio study
• Local electronic structure of interstitial hydrogen in MgH${}_2$ inferred from muon study
• Unconventional enhancement of anomalous Hall effect by tilt of Zeeman field in topologically-nontrivial MXenes, $M_2{M}^{\prime }$C${}_2$O${}_2$
• Dirac topological insulator in the d${}_{z^2}$ manifold of a honeycomb oxide
• Multiferroic kinks and spin-flop transition in Ni${}_2$InSbO${}_6$ from first principles
• Experimental electronic structure of the mineral superconductor covellite CuS
• Photoreflectance spectroscopy of BiOCl epitaxial thin films
• Unusual temperature dependence of the band structure associated with local atomic distortion in monolayer 1T'-WTe2
• Subtle Structural Anomaly under Compression in Line-Nodal CaSb${}_2$
• Ballistic atomic transport in narrow carbon nanotubes
• Impact of Exchange-Correlation Functionals on Predictions of Phonon Hydrodynamics: A Study of Fluorides, Chlorides, and Hydrides
• Substantial optical dielectric enhancement by volume compression in LiAsSe${}_2$
• Rashba splitting in polar-nonpolar sandwich heterostructure : A DFT Study
• Magnetism in Rb${}_x$Sr${}_{1-x}$C novel alloy
• Microscopic Theory of Exciton-Exciton Annihilation in Two-Dimensional Semiconductors
• Systematic evolution of superconducting pairing strength and Seebeck coefficients in correlated infinite-layer La${}_{1-x}$Sr${}_x$NiO${}_2$
• Comment on "Electron-phonon coupling in two-dimensional silicene and germanene"
• Frequency-Dependent Superconducting States From the Two-Time Linear Response Theory: Application To Sr${}_2$RuO${}_4$
• Robust and effective ab initio molecular dynamics simulations on the GPU cloud infrastructure using the Schrödinger Materials Science Suite
• Dynamic bonding influenced by the proximity of adatoms to one-atom high step edges
• The Nature of Interlayer Binding and Stacking of $sp$-$s{p}^2$ Hybridized Carbon Layers: A Quantum Monte Carlo Study
• Calculated Structural and Electronic Interactions of the nano dye molecule $\mathrm{Ru}(4,\acute{4}-\mathrm{COOH}-2,\acute{2}-\mathrm{bpy}{)}_2(\mathrm{NCS}{)}_2$($N3$) with a iodide/triiodide redox shuttle
• Structural, Electronic and Elastic Properties of zincblende III-Arsenide Binary Compounds: First-Principles Study
• Efficient calculation of magnetocrystalline anisotropy energy using symmetry-adapted Wannier functions
• Chemical bonding in large systems using projected population analysis from real-space density functional theory calculations
• GPU Acceleration of Collinear and Noncollinear DFT Using a Numerical Atomic Orbital-Based DFT Code
• Nonlocal Orbital-Free Kinetic Energy Functional from the Jellium-with-Gap Model for Finite Systems
• The role of intrinsic atomic defects in a Janus MoSSe/XN (X = Al, Ga) heterostructure: a first principles study
• Exploring epitaxial structures for electrically pumped perovskite lasers: a study of CsPb(Br,I)${}_3$ based on the \textit{ab initio} Bethe-Salpeter equation
• Photoinduced Frustration Modulation in $\kappa$-type Quantum Spin Liquid Candidates
• On the dynamical stability of ferromagnetic Ru and Os in the bct structure: a first-principles study
• The Case of Itinerant Magnetism in CaMn${}_2$Al${}_{10}$: Self-Consistent Renormalisation (SCR) Theory Study
• Ab initio Circular Dichroism with the Yambo code: applications to dipeptides
• Thermoelectric transport properties of the quasi-one-dimensional dimer-Mott insulator ${\beta }^{\prime }$-(BEDT-TTF)${}_2$ICl${}_2$
• Magnetism and Interlayer Bonding in Pores of Bernal-Stacked Hexagonal Boron Nitride
• Unraveling the role of disorder in the electronic structure of high entropy alloys
• New tool for extraction of ${}^{187}$Os Mössbauer parameters with biologically relevant detection sensitivity
• Designing a polymerized phenalenyl tessellation molecule to realize a super-honeycomb antiferromagnetic S = 3/2 spin system
• 2D Nitride Ordered Alloys: A Novel Class of Ultra-Wide Bandgap Semiconductors
• Coulomb correlations and magnetic properties of L1${}_0$ FeCo: a DFT+DMFT study
• Substitution- and Strain-induced Magnetic Phase Transition in Iron Carbide
• Evidence of s-wave superconductivity in the noncentrosymmetric La${}_7$Ir${}_3$
• Muon spin relaxation in mixed perovskite (LaAlO${}_3$)${}_x$(SrAl${}_{0.5}$Ta${}_{0.5}$O${}_3$)${}_{1-x}$ with $x\simeq 0.3$
• Ultra-low lattice thermal conductivity in Cs2BiAgX6 (X=Cl, Br): Potential thermoelectric materials
• Strong Electron-Phonon Interaction and Colossal Magnetoresistance in EuTiO${}_3$
• Anharmonic dephasing in the electron-phonon interaction
• Disentanglement via entanglement: A unified method for Wannier localization
• NaInX2 (X = S, Se) layered materials for energy harvesting applications: First-principles insights into optoelectronic and thermoelectric properties
• How to make graphene superconducting
• Self-compressed inhomogeneous stabilized jellium model and surface relaxation of simple metal thin films
• Spectroscopic signatures of different symmetries of the superconducting order parameter in metal-decorated graphene
• Thermodynamic and electronic properties of ReN${}_2$ polymorphs at high-pressure
• Fermi-surface diagnosis for topological superconductivity with $s$-wave-like pairing symmetries
• Stability and molecular pathways to the formation of spin defects in silicon carbide
• Interplay of trimerization, chirality and ferroelecticity in multiferroic BaCoSiO4
• OnionVQE Optimization Strategy for Ground State Preparation on NISQ Devices
• Comment on "Identification of the Mott Insulating Charge Density Wave State in $1T$-TaS${}_2$"
• Physical Properties and Thermal Stability of Zirconium Platinum Nitride Thin Films
• First-principles study of the electronic structure of CaKRu${}_4$P${}_4$
• Donors in Ge as Qubits: Establishing Physical Attributes
• Possibilities for enhanced electron-phonon interactions and high-$T_c$ superconductivity in engineered bimetallic nano-structured superlattices
• Hydrogen and Deuterium Tunneling in Niobium
• High refractive index and extreme biaxial optical anisotropy of rhenium diselenide for applications in all-dielectric nanophotonics
• Tunable Interfacial Thermal Conductance in Graphene/Germanene van der Waals Heterostructure using an Optimized Interlayer Potential
• Exploring functionalized Zr${}_2$N and Sc${}_2$N MXenes as superconducting candidates with $\text{ab initio}$ calculations
• Effective K valley Hamiltonian for TMD bilayers under pressure and application to twisted bilayers with pressure-induced topological phase transitions
• Reentrant topological phase in half-Heusler compounds
• Dielectric Screening and Electric Field Control of Ferromagnetism at the CaMnO${}_3$/CaRuO${}_3$ Interface
• Design for telecom-wavelength quantum emitters in silicon based on alkali-metal-saturated vacancy complexes
• Spin-Symmetry Broken Ground-State of UO${}_2$ in DFT+U Approach: The SMC Method
• Light-controlled room temperature ferromagnetism in vanadium-doped tungsten diselenide semiconducting monolayers
• Ab initio determination of magnetic ground state of pyrochlore Y${}_2$Mn${}_2$O${}_7$
• Optical representation of thermal nuclear fluctuation effect on band-gap renormalization
• Finite-element methods for noncollinear magnetism and spin-orbit coupling in real-space pseudopotential density functional theory
• Optical Properties of LiNbO${}_2$ thin films
• Competing charge density wave phases in YNiC2
• Nonconventional magnetic phenomena in neodymium thin film
• Magnetic order and instability in newly synthesized CoSeAs marcasite
• Resolving phonon-mediated superconducting pairing symmetries from first-principles calculation
• Lippmann-Schwinger Approach for Accurate Photoelectron Wavefunctions and Angle-Resolved Photoemission Spectra from First Principles
• Two-Dimensional graphene-HfS${}_2$ van der Waals heterostructure as electrode material for Alkali-ion batteries
• Thermoelastic Properties Of The Ti2AlC MAX Phase: An Ab Initio Study
• Theoretical mapping of interaction between alkali metal atoms adsorbed on graphene-like BC3 monolayer
• Theory of subcycle time-resolved photoemission: application to terahertz photodressing in graphene
• Effect of van Hove singularity on the isotope effect and critical temperature of H${}_3$S hydride superconductor as a function of pressure
• Plasmonic polaron in self-intercalated 1T-TiS2
• Magnetic phase diagram of the austenitic Mn-rich Ni-Mn-(In,Sn) Heusler alloys
• Semiconducting nonperovskite ferroelectric oxynitride designed ab initio
• Predicting a Two-dimensional P2S3 Monolayer: A Global Minimum Structure
• Ferroelectric Properties of van der Waals Chalcogenides: DFT perspective
• Multiple magnetic states of CoPc molecule on a two-dimensional layer of NbSe${}_2$
• Three-atom magnets with strong substrate coupling: a gateway towards non-collinear spin processing
• Brightening dark excitons and trions in systems with a Mexican-hat energy dispersion: example of InSe
• Convergence of Body-Orders in Linear Atomic Cluster Expansions
• Electronic structure of liquid xenon in the context of light dark matter direct detection
• Establishing quasi-linear quadrupole functional topology by oxygen-vacancy engineering at a ferroelectric domain wall
• A large modulation of electron-phonon coupling and an emergent superconducting dome in doped strong ferroelectrics
• A polynomial Ansatz for Norm-conserving Pseudopotentials
• Interfacial superconductivity in the type-III heterostructure SnSe${}_2$/PtTe${}_2$
• First principle study of structural, elastic, electronic and optical properties of Pb0.5Sn0.5TiO3 and Pb0.5Sn0.5Ti0.5(Zr0.5)O3
• Structural, Electronic and Mechanical properties of all-sp${}^2$ graphene allotropes: the specific strength of tilene parent is higher than that of graphene and flakene has the minimal density
• Electronic Structure and Thermoelectric Properties of Half-Heusler Alloys NiTZ
• The virial theorem and exact properties of density functionals for periodic systems
• Electronic structures of crystalline and amorphous GeSe and GeSbTe compounds using machine learning empirical pseudopotentials
• Excited states in hydrogenated single-layer MoS${}_2$
• Density functional investigation of spin polarization in bulk and thin films of nitrogen intercalated Cu3N
• First-principles study of bulk stacking, $J_{\mathrm{eff}}$ picture, magnetic Hamiltonian, $g$ factors, and structural distortions of $\alpha$-RuCl${}_3$
• Quantifying Photoinduced Polaronic Distortions in Inorganic Lead Halide Perovskites Nanocrystals
• Simulating charging characteristics of lithium iron phosphate by electro-ionic optimization on a quantum annealer
• GW space-time method: Energy band-gap of solid hydrogen
• Exchange interactions in itinerant magnets: the effects of local particle-hole irreducible vertex corrections and SU(2) symmetry of Hund interaction
• Role of On-site and Inter-site Coulomb Interactions in KV${}_3$Sb${}_5$: A first-principles DFT+$U$+$V$ study
• Lattice dynamics of photoexcited insulators from constrained density-functional perturbation theory
• Strain effect on optical properties and quantum weight of monolayer MnBi${}_2$X${}_4$ (X = Te, Se, S)
• Self-consistency error correction for accurate machine learning potentials from variational Monte Carlo
• Engineering diamond interfaces free of dark spins
• Mechanical properties of B12-based orthorhombic metal carboborides. A first principle study
• Emergent chirality and enantiomeric selectivity in layered NbOX${}_2$ crystals
• Topological quantum switch and controllable quasi 1D wires in antimonene
• Two-dimensional Penta-Pt2N4: an ideal material for nanoelectronics
• QR${}^2$-code: An open-source program for double resonance Raman spectra
• 1D Transition Metal Oxide Chains as a Challenging Model for Ab Initio Calculations
• Cubic BeB${}_2$: A metastable $p$-type conductive material from first principles
• Pressure and doping effects on the electronic structure and magnetism of the single-layer nickelate La${}_2$NiO${}_4$
• Graphene decoupling through oxygen intercalation on Gr/Co and Gr/Co/Ir interfaces
• Electronic structure of semiconductor nanoparticles from stochastic evaluation of imaginary-time path integral
• Calculated electron paramagnetic resonance $g$-tensor and hyperfine parameters for zinc vacancy and N related defects in ZnO
• Dynamical polarization and the optical response of silicene and related materials
• Benchmarking of Oxygen Adsorption using TPD Spectroscopy for Accurate DFT Prediction of ORR on Anatase Titanium Dioxide (101)
• Pbnm to R3-c phase transformation in (1-x)LaFeO3.xLaMnO3 solid solution due to modifications in structure, octahedral tilt and valence states of Fe-Mn
• Rare-earth effect on the physical properties of Na${}_{0.5}$Bi${}_{0.5}$TiO${}_3$ system: A Density Functional Theory investigation
• First-Principles Insights into Excitonic and Electron-Phonon Effects in van der Waals Heterostructures
• Ab-initio exploration of Gd monolayer interfaced with WSe${}_2$: from electronic and magnetic properties to the anomalous Hall effect
• Elliptic preconditioner for accelerating the self consistent field iteration in Kohn-Sham density functional theory
• Preferential site ordering alters the magnetic structure of Sm${}_3$Ru${}_4$Sn${}_{13-x}$Ge${}_x$ ($x=0$-2)
• Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
• Single Ion Adsorption and Switching in Nano-Electronics
• Optimization of Ab-Initio Based Tight-Binding Models
• Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds
• Radiative lifetime of free excitons in hexagonal boron nitride
• Long lifetimes of nanoscale skyrmions in lithium-decorated van der Waals ferromagnet Fe${}_3$GeTe${}_2$
• Quantum geometry in low-energy linear and nonlinear optical responses of magnetic Rashba semiconductor (Ge,Mn)Te
• Spin-Orbit Coupling Effect on the Seebeck Coefficient in Dirac Electron Systems in $\alpha$-(BETS)${}_2$I${}_3$
• Towards a deeper fundamental understanding of (Al,Sc)N ferroelectric nitrides
• Superconductivity in W3Re2C with chiral structure
• First principles band structure of interacting phosphorus and boron/aluminum $\delta$-doped layers in silicon
• General ab initio framework for electronic-order-induced lattice-dynamics symmetry breaking
• Persistent spin texture preserved by local symmetry in graphene/WTe${}_2$ heterostructure
• Crystal Growth, Band Structure, Magnetism and Electrochemical Properties of Hexavalent Strontium Ruthenium Oxyhydroxide
• Efficient and Eventually Consistent Collective Operations
• Optimizing the $U_{eff}$ value for DFT+U calculation of paramagnetic solid-state NMR shifts by double Fermi-contact-shift verification
• Robust Orbital-Selective Flat Bands in Transition-Metal Oxychlorides
• Modulation of Semiconductor Superlattice Thermopower Through Symmetry and Strain
• A Practical Introduction to Density Functional Theory
• Raman spectra of hydrocarbons under extreme conditions of pressure and temperature: a first-principles study
• Momentum-Resolved Electronic Structure and Orbital Hybridization in the Layered Antiferromagnet CrPS${}_4$
• Enabling the bulk photovoltaic effect in centrosymmetric materials through an external electric field
• A monolayer transition metal dichalcogenide as a topological excitonic insulator
• Stability of vacancy-free crystalline phases of titanium monoxide at high pressure and temperature
• Electronic-Entropy-Driven Solid-Solid Phase Transitions in Elemental Metals
• Majorana Zero Modes and Topological Nature in Bi2Ta3S6-family Superconductors
• Towards knowledge-based workflows: a semantic approach to atomistic simulations for mechanical and thermodynamic properties
• Defects, Corrugation and Temperature Govern Rarefied-Air Drag on Graphene Coatings
• Effect of symmetry breaking on altermagnetism in CrSb and Formation of fragmented nodal curves
• Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate
• Reexamination of the charge-ordered dimer pattern in the spinel compound CuIr2S4 using single-crystal synchrotron x-ray diffraction
• Metalloboranes from first-principles calculations: A candidate for high-density hydrogen storage
• The Isotope Effect and Critical Magnetic Fields of Superconducting YH${}_6$: A Migdal-Eliashberg Theory Approach
• Giant Spin Seebeck Effect through an Interface Organic Semiconductor
• Towards an understanding of magnesium in a biological environment: A density functional theory study
• Reciprocal space temperature-dependent phonons method from ab-initio dynamics
• Large Polaron Generation and Dynamics in 3D Metal-Halide Perovskites
• Desktop to Cloud Migration of Scientific Computing Experiments
• The rich structural, electronic and bonding landscape of 1$T$-type TaTe${}_2$ single-layers
• Prediction of Atomization Energies of Au13+ Clusters through the Machine Learning Approach
• Group theoretical and ab-initio description of color center candidates in fluorographene
• Natural band alignment of $\mathrm{Mg}{\mathrm{O}}_{1-\mathrm{x}}{\mathrm{S}}_{\mathrm{x}}$ alloys
• Free-carrier screening unlocks high electron mobility in ultrawide bandgap semiconductor CaSnO${}_3$
• Crystalline symmetry-protected non-trivial topology in prototype compound BaAl${}_4$
• Disassembling of TEMPO-oxidized cellulose fibers: intersheet and interchain interactions in the isolation of nanofibers and unitary chains
• Density Functional Study of the L1_0 - alpha-IrV Transition in IrV and RhV
• Doping dependence of the Raman spectrum of defected graphene
• Elastic properties of cubic silicon carbide with Si vacancies
• MEAM parameterization for cyclic and tensile deformations of Gold-Silver core-shell systems
• Importance of bond exchange in MnC structural stability and half-metallic ferromagnetism: a comprehensive density functional benchmark study
• Physical Pictures for Quasisymmetry in Crystals
• Correlation-driven origin of shallow electron pocket in Co${}_{1/3}$TaS${}_2$ revealed by ARPES and cluster perturbation theory
• First principles prediction of the Al-Li phase diagram
• Mechanical response of butylamine based Ruddlesden Popper organic-inorganic lead halide perovskites
• General, Strong Impurity-Strength Dependence of Quasiparticle Interference
• Assessing the Influence of d-Orbital Radius on the Formation of Localized Photogenerated States in Corundum Metal Oxides
• Application of DFTB and machine learning to evaluate the stability of biomass intermediates on the Rh(111) surface
• Microscopic origin of Rashba coupling from first principles: Layer-resolved orbital asymmetry in transition metal dichalcogenides
• Nanocarbon-Based photovoltaics
• Phaseless auxiliary-field quantum Monte Carlo method with spin-orbit coupling
• Effect of Orientation of Cation CH3NH3PbI3 on Ambipolarity, Open-Circuit Voltage, and Excitons Lifetime
• Nodal-line semimetal HMTSF-TCNQ: Anomalous orbital diamagnetism and charge density wave
• Electronic Structure of Multilayer Graphene with Arbitrary Stackings
• Weak ${\mathbb{Z}}_2$ Supertopology
• Proximity spin-orbit coupling in graphene on alloyed transition metal dichalcogenides
• The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations
• Carrier Density Dependence of Superconducting Transition Temperature in Electron-doped $\mathrm{SrTi}{\mathrm{O}}_3$ Based on the First-principles Calculations
• First-principles study of magnetic interactions in FeGe
• Momentum resolved ground/excited states and the ultra-fast excited state dynamics of monolayer MoS2
• Aluminium storage using nitrogen-doped graphene nanoribbons from first principles
• Tensor-structured algorithm for reduced-order scaling large-scale Kohn-Sham density functional theory calculations
• High-throughput study of kagome compounds in the AV3Sb5 family
• Solvers for $\mathcal{O}(N)$ Electronic Structure in the Strong Scaling Limit
• Spin-Orbit and Strain Induced Modification in Electrical Properties of Monolayer InSb
• Superconductivity in Shear Strained Semiconductors
• Topological electronic structure of YbMg${}_2$Bi${}_2$ and CaMg${}_2$Bi${}_2$
• Coherent Phonon-Driven Band Renormalizations in 1T${}^{\prime }$-MoTe${}_2$
• Phonon frequency comb close to an isolated Einstein mode in InSiTe3
• Spin-spin interactions in solids from mixed all-electron and pseudopotential calculations $-$ a path to screening materials for spin qubits
• Theoretical prediction of strong-coupling superconductivity in a hypothetical NaAlH3 phase at ambient pressure
• Electric field tuning of the anomalous Hall effect at oxide interfaces
• Valley-dependent electron-phonon scattering in thermoelectric semimetal Ta${}_2$PdSe${}_6$
• Sensing Strain-induced Symmetry Breaking by Reflectance Anisotropy Spectroscopy
• Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations
• Stable electron-irradiated [1-${}^{13}$C]alanine radicals for clinically viable metabolic imaging with Dynamic Nuclear Polarization
• Interlayer coupling driven stabilization and superconductivity in bilayer CoTe${}_2$
• Super Moiré Domain Tessellations, Sliding Ferroelectricity, and Reconfigurable Quantum Dot Arrays in Twisted Trilayer Hexagonal Boron Nitride
• Effects of atoms and molecules adsorption on electronic and magnetic properties of s-triazine with embedded Fe atom: DFT investigations
• Revealing the intrinsic electronic structure and complex fermiology of YRu2Si2 using angle-resolved photoemission spectroscopy
• Impact of Scattering on Phonon Behavior of Alloys
• Strongly Enhanced Charge-Density Waves and Correlated Insulating State in Atomically Thin 1$T$-TaS${}_2$
• Band-selective Holstein polaron in Luttinger liquid material A0.3MoO3 (A = K, Rb)
• Ultrafast Electronic Structure Engineering in 1$T$-TaS${}_2$: Role of Doping and Amplitude Mode Dynamics
• Combined cluster and atomic displacement expansion for solid solutions and magnetism
• Ah-SCDFT:A general approach for superconductivity with an-harmonic corrections
• Accelerating single-crystal growth by stimulated and self-guided channeling
• Exploring the Influence of Dynamic Disorder on Transport Gap in Solid Pentacene
• Pressure induced evolution of anisotropic superconductivity and Fermi surface nesting in a ternary boride
• Ultra-low lattice thermal conductivity of MgPb${}_2$Te -- A first principles study
• Highly parallelizable electronic transport calculations in periodic Rhodium and Copper nanostructures
• Orbital Hybridization Induces Giant Cubic Rashba Effect at Cu/WO${}_3$ Interface
• Bridging constrained random-phase approximation and linear response theory for computing Hubbard parameters
• High-Order Harmonic Generation in Organic Molecular Crystals
• Effect of Oxygen and Aluminium Incorporation on Local Structure of GaN Nanowires: Insight from Extended X-ray Absorption Fine Structure Analysis
• Mid-infrared monocrystalline interference coatings with excess optical loss below 10 ppm
• Uncoupling System and Environment Simulation Cells for Fast-Scaling Modeling of Complex Continuum Embeddings
• Photoferroelectric and Photopiezoelectric Properties of Organometal Halide Perovskites
• Diverse Chemistry of Stable Hydronitrogens, and Implications for Planetary and Materials Sciences
• A model for atomic precision p-type doping with diborane on Si(100)-2$\times$1
• Atomic scale visualization of the p-d hybridization in III-V semiconductors doped with transition metal impurities
• Topological electron and phonon flat bands in novel kagome superconductor XPd5 (X=Ca, Sr, Ba)
• Formation energy of intrinsic defects in silicon from the Galitskii-Migdal formula
• Confinement of wave-function in Fractal geometry, a detection using DFT
• A systematic study of the valence electronic structure of cyclo(Gly-Phe), cyclo(Trp-Tyr) and cyclo(Trp-Trp) dipeptides in gas phase
• Multistable rippling of graphene on SiC: A Density Functional Theory study
• Electronic Coherence Evolution at the Nearly Commensurate Incommensurate CDW Boundary of 1T-TaS2
• Analytical PAW Projector Functions for Reduced Bandwidth Requirements
• Water oxidation catalysis on reconstructed NaTaO${}_3$ (001) surfaces
• Investigation of the effect of surface phosphate ester dispersant on viscosity by coarse-grain modeling of BaTiO${}_3$ slurry
• Tracking the local order parameter through the Hubbard exciton decoherence time in the Mott-Hubbard insulator LaVO3
• Electronic Correlation-driven Exotic Quantum Phase Transitions in Infinite-layer Manganese Oxide
• First-principles study of the impact of As doping on the structural and electronic properties of MoS${}_2$ monolayer
• Direct observation of Dirac states in Bi2Te3 nanoplatelets by 125Te NMR
• Nitrogen-tailored quasiparticle energy gaps of polyynes
• Strain Effects on Auger-Meitner Recombination in Silicon
• Importance of Non-Adiabatic Effects on Kohn Anomalies in 1D metals
• Field resilient superconductivity in atomic layer crystalline materials
• Optical conductivity of the topologically-nontrivial MXenes, Mo${}_2$HfC${}_2$O${}_2$ and W${}_2$HfC${}_2$O${}_2$: first-principles calculation and effective model analysis
• Démixtion et ségrégation superficielle dans les alliages fer-chrome
• Comprehensive understanding of water-driven graphene wrinkle life-cycle towards applications in flexible electronics: A computational study
• Brightening interlayer excitons by electric-field-driven hole transfer in bilayer WSe2
• A nonlinear hyperelasticity model for single layer blue phosphorus based on ab-initio calculations
• Examining Experimental Raman Mode Behavior in Mono- and Bi-layer 2H-TaSe${}_2$ via Density Functional Theory
• Procedures for assessing the stability of proposed topological materials
• Lateral Heterostructure Field-Effect Transistors Based on 2D-Material Stacks With Varying Thickness and Energy Filtering Source
• Pairwise interactions for Potential energy surfaces and Atomic forces with Deep Neural network
• Hidden Ladder in SrMoO${}_3$/SrTiO${}_3$ Superlattices: Experiments and Theoretical Calculations
• Theoretical evaluation of decay mode of ${}^{229m}\mathrm{Th}$ in solid samples
• Prediction of new multiferroic and magnetoelectric material Fe3Se4
• Strain-induced exciton mobility in layered WS2 from first principles
• Real-time ab initio description of the photon-echo mechanisms in extended systems: the case study of bulk GaAs
• Coupling of magnetic and lattice collective excitations in the 2D van der Waals antiferromagnet FePS${}_3$
• The thermodynamic critical field and specific heat of superconducting state in phosphorene under strain
• BCS superconductivity in ionic hydrides using chemical capacitor setup
• Giant optical enhancement of strain gradient in ferroelectric thin films and its physics origin
• Magnetic ordering in metal-free radical thin films
• SnAs: a 4K weak type-II superconductor with non-trivial band topology
• Influence of strain on the properties of CeRuPO and CeOsPO Kondo systems
• Potential-tuned magnetic switches and half-metallicity transition in zigzag graphene nanoribbons
• Anomalous screening in narrow-gap carbon nanotubes
• Nitrogen oxides under pressure stability, ionization, polymerization, and superconductivity
• Multi-Gap superconductivity in HgS under pressure
• Direct observation of the electronic structure of even-layer puckered SnTe monolayer films on graphene
• Novel matter effects on neutrino oscillations observables
• Ab initio Investigation of Effect of Vacancy on Dissociation of Water Molecule on Cu(111) Surface
• Symmetries in zero and finite center-of-mass momenta excitons
• Electronic and magnetic properties of graphene-fluorographene nanoribbons: Controllable semiconductor-metal transition
• Electronic Properties and Interlayer Interactions in Antimony Oxide Homo- and Heterobilayers
• The observation of bulk superconductivity in Rhombohedral ReO3 under pressure
• Generalized deformation potential and machine-learning approaches for electron-phonon coupling and thermoelectric transport in semiconductors
• Engineering Hubbard models with gated two-dimensional moiré systems
• The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations
• Step edge-mediated assembly of periodic arrays of long graphene nanoribbons on Au(111)
• Novel Superconducting SrSnP with Strong Sn-P Antibonding Interaction: Is the Sn Atom Single or Mixed Valent?
• New Phase Transition of Lanthanum at High Pressure
• Phonons Drive the Topological Phase Transition in Quasi-One-Dimensional Bi${}_4$I${}_4$
• On the breakdown of the Born-Oppenheimer approximation in LiH and LiD
• Electronic-Entropy-Driven Phase Transitions in Compressed Iron Oxides
• Quantum Monte Carlo Benchmarking of Molecular Adsorption on Graphene-Supported Single Pt Atom
• A Multipoint Method for Approximation of Wavefunctions at a Mesoscopic Scale
• Layer-Resolved Ultrafast XUV Measurement of Hole Transport in a Ni-TiO2-Si Photoanode
• Nodal-line driven anomalous susceptibility in ZrSiS
• Local electrical control of magnetic order and orientation by ferroelastic domain arrangements just above room temperature
• Electron-phonon coupling in copper-substituted lead phosphate apatite
• Radial Rashba spin-orbit fields in commensurate twisted transition-metal dichalcogenide bilayers
• Absorption and emission modulation in MoS2-GaN (0001) heterostructure by interface phonon-exciton coupling
• Stability and electronic properties of two-dimensional gallium
• Introducing Open boundary conditions in modeling nonperiodic materials and interfaces: the impact of the periodic assumption
• Tuning Nonradiative Recombination via Cation Substitution in Inorganic Antiperovskite Nitrides
• First-principles studies of fermiology in topological phases of bulk ZrTe${}_5$
• Fully coupled electron-phonon transport in two-dimensional-material-based devices using efficient FFT-based self-energy calculations
• Density-functional theory study of ionic inhomogeneity in metal clusters using SC-ISJM
• Ab initio study of magnetoresistance effect in $\mathrm{M}{\mathrm{n}}_3\mathrm{Sn}/\mathrm{MgO}/\mathrm{M}{\mathrm{n}}_3\mathrm{Sn}$ antiferromagnetic tunnel junction
• Theoretical investigations of electronic and optical properties of double perovskite Cs${}_2$Tl$B{X}_6$ ($B=$ Bi, In; $X=$ Cl, Br, I) for photovoltaic application
• Defect physics in $Y{b}^{3+}$-doped $Ca{F}_2$ from first-principles calculation
• Uniaxial Strain-Induced Electronic Properties Alteration of MoS${}_2$ Monolayer
• The systems of volume-localized electron quantum levels of charged fullerenes
• Quantifying proximity-induced superconductivity from first-principles calculations
• Topology, oxidation states, and charge transport in ionic conductors
• Improving the description of interlayer bonding in TiS2 by Density Functional Theory
• Lamb shift of the Dirac cone of graphene
• Phase stability and structural properties of the K${}_x$Ca${}_{1-x}$N novel ferromagnetic alloy from first-principles
• Superconducting ternary compounds Li-X-B (X=Mo, W) within the mild pressure range: First-principles predictions
• Interplay of magnetic states and hyperfine fields of iron dimers on MgO(001)
• Unconventional bright ground-state excitons in monolayer TiI${}_2$ from first-principles calculations
• Charge-localization-driven metal-insulator phase transition in layered molecular conductors
• Mixed eldfellite compounds \ce{Na(Fe_{1/2}M_{1/2})(SO4)2} (M = Mn, Co, Ni): A new family of high electrode potential cathodes for the sodium-ion battery
• Two topological phases in exchange alternating spin-1 nanographene chains
• Finding the temperature window for atomic layer deposition of ruthenium metal via efficient phonon calculations
• Enhanced superconductivity in atomically thin noble metals: From quantum confinement to interface-induced Lifshitz transition
• The Computation of Local Stress in ab initio Molecular Simulations
• Single-channel or multi-channel thermal transport? Effect of higher-order anharmonic corrections on the predicted phonon thermal transport properties of semiconductors
• Magnetotransport in Topological Materials and Nonlinear Hall Effect via First-Principles Electronic Interactions and Band Topology
• Long-Lived Interlayer Excitons and Type-II Band Alignment in Janus MoTe2/CrSBr van der Waals Heterostructures
• Hydrogen phase-IV characterization by full account of quantum anharmonicity
• User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces
• Ab initio Approach to Collective Excitations in Excitonic Insulators
• Study of the structural and electronic properties of semimetallic InBi: first-principles calculation of compound with peculiarities of the electronic structure
• Investigation of the intrinsic hidden spin texture and spin-state segregation in centrosymmetric monolayer dichalcogenide: effectiveness of the electric-field approach
• Local-moment magnetism in Mn-based pnictides
• Adhesion of the electrodes on diamond device surfaces
• Shaping Maximally Localized Wannier Functions via Discrete Adiabatic Transport
• Capturing nuclear quantum effects in high-pressure superconducting hydrides and ice with nuclear-electronic orbital theory
• First-principles evidence for conventional superconductivity in a quasicrystal approximant
• Intercalation induced quasi-freestanding layer in TiSe${}_2$
• Topological Metal-Insulator Transition within the Ferromagnetic state
• Chiral orbital/spin textures and Edelstein effects in monolayer Janus TMDs
• Emergent electronic insulating states in a one-dimensional moiré superlattice
• Possible Pairing Symmetry of BaPtAs${}_{1-x}$Sb${}_x$ with an Ordered Honeycomb Network
• Asymmetry and coverage dependence in two-pulse correlation measurements of CO photodesorption from Pd(111): Insights from theory
• Kolmogorov-Crespi Potential For Multilayer Transition Metal Dichalcogenides: Capturing Structural Transformations In Moiré Superlattices
• Energy decomposition analysis of neutral and negatively charged borophenes
• Strain-controlled thermoelectric properties of phosphorene hetero-bilayers
• Exploration of stable atomic configurations in graphene-like BCN systems by Bayesian optimization
• Temperature-Dependent Collective Excitations in a Three-Dimensional Dirac System ZrTe${}_5$
• Chiral Phonons Arising From Chirality-Selective Magnon-Phonon Coupling
• Modeling high-order harmonic generation in quantum dots using a real-space tight-binding approach
• Nonperturbative isotope effect on light-matter interaction in boron arsenide
• Ab initio study of orbital-selective superconductivity in $\gamma$-BiPd
• Electronic Polarizability Induced Cooper-like Pairing and Energy Gap in High-Tc superconductors
• Effect of doping on the electronic structure, orbital-dependent renormalizations, and magnetic correlations in bilayer La${}_3$Ni${}_2$O${}_7$
• Hot Electron-Driven Structural Expansion and Magnetic Collapse in Bilayer FeSe
• Binary kagome superconducting candidates hosting topological electronic states
• Layer-Resolved Many-Electron Interactions in Delafossite PdCoO2 from Standing-Wave Photoemission Spectroscopy
• Combined first-principles calculations of electron-electron and electron-phonon self-energies in condensed systems
• Unexpected Xe cations and superconductivity in Y-Xe compounds under pressure
• Fullerene antiferromagnetic reconstructed spinterface subsurface layer dominates multi-orbitals spin-splitting and large magnetic moment in C60
• Generalized first-principles method to study near-field heat transfer mediated by Coulomb interaction
• Observing the spatial and temporal evolution of exciton wave functions
• Superconductivity in Graphene-Lithium
• Emergent surface resonance from charge density wave symmetry breaking in TiSe2
• First Principle Study of Alkaline Metal Intercalation in Twisted Bilayer Graphene
• Importance of van der Waals interactions in hydrogen adsorption on a silicon-carbide nanotube revisited with vdW-DFT and quantum Monte Carlo
• Magnetic Ni-N-Ni Centers in N-substituted NiO
• Interplay of electronic correlations and chemical bonding in FeN${}_2$ under pressure
• Adsorption of Benzene on the RuO2(110) Surface
• AFLUX: The LUX materials search API for the AFLOW data repositories
• Quantum electron transport in ohmic edge contacts between two-dimensional materials
• Alkaline CO electro-oxidation: Mechanistic Differences between Copper and Gold Single Crystals and Peculiarities of various Copper Facets
• Magnetically tuned topological phase in graphene nanoribbon heterojunctions
• Effect of graphene substrate on the spectroscopic properties of photovoltaic molecules: role of the in-plane and out-of-plane pi-bonds
• Thermodynamics of the Oxygen Evolution Electrocatalysis in Metal-Organic Frameworks
• Pressure-stabilized Planar N4-ring and Bonding Properties in Manganese Nitrides
• Overcoming the challenges in controlled thermal deposition of organic diradicals
• Robust Aluminum Nitride Passivation of Silicon Carbide with Near-Surface Quantum Emitters for Quantum Computing and Sensing Applications
• Ultrafast Carrier Relaxation and Second Harmonic Generation in a Higher-Fold Weyl Fermionic System PtAl
• Theoretical approach to the nanoporous phase diagram of carbon
• Conversion of multilayer graphene into continuous ultrathin sp3-bonded carbon films on metal surfaces
• Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO${}_2$ polymorphs
• Impressive optoelectronic and thermoelectric properties of two-dimensional XI${}_2$ (X=Sn, Si): a first principle study
• Elastic Constants and Bending Rigidities from Long-Wavelength Perturbation Expansions
• Three-dimensional spin susceptibility in Ba${}_{0.75}$K${}_{0.25}$Fe${}_2$As${}_2$: Out-of-plane modulation revealed by neutron spectroscopy and theoretical modeling
• Two ultra-stable novel allotropes of Tellurium few-layers
• Origin of defects responsible for charge transport in resistive random access memory based on hafnia
• Third nearest neighbor parameterized tight biding model for graphene nano-ribbons
• Critical role of water in defect aggregation and chemical degradation of perovskite solar cells
• Signature of topological crystalline insulating behavior in new B2X2Zn (X=Ir, Rh, Co) compound from first-principles Computation
• Flipping of electronic spins in BiFeO${}_3$ via chiral $d-d$ excitations
• Tunable phononic coupling in excitonic quantum emitters
• Photoemission angular distribution beyond the single wavevector description of photoelectron final states
• Hexatic Phase in Covalent Two-Dimensional Silver Iodide
• Direct imaging and control of Berry curvature in noncollinear antiferromagnetic single-crystal thin films
• Two-dimensional helical superconductivity and gapless superconducting edge modes in the 1T${}^{\prime }$-WS${}_2$/2H-WS${}_2$ heterophase bilayer
• Strain gradient induced polarization in graphene
• Engineering correlated Dirac fermions and flat bands on SiC with transition-metal adatom lattices
• A full gap above the Fermi level: the charge density wave of monolayer VS2
• Giant Kohn anomaly and chiral phonons in the charge density wave phase of 1H-NbSe${}_2$
• A Denser Hydrogen Inferred from First-Principles Simulations Challenges Jupiter's Interior Models
• Effective spin-orbit models using correlated first-principles wave functions
• Predicting A Novel Phase of 2D SiTe${}_2$
• First-Principles Calculation of Superconducting $T_c$ in Superhard B-C-N Metals
• Thermoelastic Properties of Olivine and Wadsleyite [Fe_x,Mg_(1-x)]_2SiO_4: Their Relationship to the 410 km Seismic Discontinuity
• Character of Doped Holes in Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• eminus -- Pythonic electronic structure theory
• Nonlocal and nonlinear plasmonics in atomically thin heterostructures
• Resistivity size effect due to surface steps on ruthenium thin films computed with a realistic tight-binding model
• Influence of Ti/V Cation-Exchange in Na${}_2$Ti${}_3$O${}_7$ on Na-Ion Negative Electrode Performance: an Insight from First-Principles Study
• First-principles studies of the Optical anisotropy of R3 space group chalcogenides crystal AX2MQ6
• A Parallel Direct Eigensolver for Sequences of Hermitian Eigenvalue Problems with No Tridiagonalization
• Exact long-range dielectric screening and interatomic force constants in quasi-2D crystals
• Transferable mechanism of perpendicular magnetic anisotropy switching by hole doping in V$X_2$ ($X$=Te, Se, S) monolayers
• Computing localized representations of the kohn-sham subspace via randomization and refinement
• Tunneling Field-Effect Junctions with WS${}_2$ barrier
• Helmholtz Fermi Surface Harmonics: an efficient approach for treating anisotropic problems involving Fermi surface integrals
• Hybrid atomic orbital basis from first principles: Bottom-up mapping of self-energy correction to large covalent systems
• High-Curie-temperature ferrimagnetism and ferroelectricity in Bi2FeMoO6
• Black Phosphorus and Phosphorene/Graphene Heterostructure as Alkali metal (Li, Na, and K) Ion Battery
• Strain-triggered high-temperature superconducting transition in two-dimensional carbon allotrope
• Intrinsic structural and electronic properties of the Buffer Layer on Silicon Carbide unraveled by Density Functional Theory
• Light-Induced Transient Polarization Reversal in Rhombohedrally Stacked Bilayer Transition Metal Dichalcogenides via an Electronic Mechanism
• Insights into carbon nanotube nucleation: Cap formation governed by catalyst interfacial step flow
• Machine learning approach for vibronically renormalized electronic band structures
• Excited-state band structure mapping
• Theory of ab initio downfolding with arbitrary range electron-phonon coupling
• Solving One-Electron Systems in a Novel Gaussian-Sinc Mixed Basis Set
• High-Throughput Discovery of Two-Dimensional Materials Exhibiting Strong Rashba-Edelstein effect
• Assessing Orbital Optimization in Variational and Diffusion Monte Carlo
• Direct Dark Matter searches with Metal Halide Perovskites
• Bridging ambient- and high-pressure superconductivity in La${}_2$LnNi${}_2$O${}_7$ films
• Transport properties of semimetallic transition metal dichalcogenides
• Modulating Curie Temperature and Magnetic Anisotropy in Nanoscale Layered Cr_{2}Te_{3} Films: Implications for Room-Temperature Spintronics
• {\it Ab initio} approach to the lattice softening of an Al slab driven by collective electronic excitations after ultrashort laser pulse irradiation
• Magnetic structure of EuZn${}_2$Sb${}_2$ single-crystal thin-film
• Unlocking the Power of Orbital-Free Density Functional Theory to Explore the Electronic Structure Under Extreme Conditions
• Effect of intrinsic defects on the thermal conductivity of PbTe from classical molecular dynamics simulations
• Tetragonal-phase SnOFeSe: A possible parent compound of FeSe-based superconductor
• Catalogue of phonon modes in several cuprate high-temperature superconductors from density functional theory
• Impact of the out-of-plane conductivity on spin transport evaluation in a van der Waals material
• Relativistic Spin-Lattice Interaction Compatible with Discrete Translation Symmetry in Solids
• Stacking-dependent magnetic ordering in bilayer ScI${}_2$
• IrCrMnZ (Z=Al, Ga, Si, Ge) Heusler alloys as electrode materials for MgO-based magnetic tunneling junctions: A first-principles study