Advanced capabilities for materials modelling with Quantum ESPRESSO

Abstract

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Psi-k highlight September 2017: psi-k.net/dowlnload/highlights/Highlight_137.pdf; J. Phys.: Condens. Matter, accepted

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• Large anomalous Hall effect induced by weak ferromagnetism in the noncentrosymmetric antiferromagnet $\mathrm{Co}{\mathrm{Nb}}_3{\mathrm{S}}_6$
• Chemical bonding origin of the thermoelectric power factor in Half-Heusler semiconductors
• Isotope effect in superconducting lanthanum hydride under high compression
• Optimal band gap for improved thermoelectric performance of two-dimensional Dirac materials
• Ab initio structural optimization at finite temperatures based on anharmonic phonon theory: Application to the structural phase transitions of BaTiO${}_3$
• Strong manipulation of the valley splitting upon twisting and gating in MoSe${}_2$/CrI${}_3$ and WSe${}_2$/CrI${}_3$ van der Waals heterostructures
• First-principles study of electron transport in ScN
• Discovery of Higher-Order Topological Insulators using the Spin Hall Conductivity as a Topology Signature
• Room temperature wavelike exciton transport in a van der Waals superatomic semiconductor
• First-Principles Determination of Electron-Ion Couplings in the Warm Dense Matter Regime
• Electronic structure of single layer 1T-NbSe${}_2$: interplay of lattice distortions, non-local exchange, and Mott-Hubbard correlations
• Prediction of a supersolid phase in high-pressure deuterium
• High-Temperature Conventional Superconductivity in the Boron-Carbon system: Material Trends
• Local theory of the insulating state
• Lattice dynamics of the excitonic insulator Ta${}_2$Ni(Se${}_{1-x}$S${}_x$)${}_5$
• Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits
• Temperature-dependent mechanical properties of ZrC and HfC from first principles
• Prediction of half-metallicity and spin-gapless semiconducting behavior in the new series of FeCr-based quaternary Heusler alloys: an ab initio study
• The CECAM Electronic Structure Library and the modular software development paradigm
• First-Principles Study of Two-Dimensional Ferroelectrics Using Self-Consistent Hubbard Parameters
• Atomistic theory of electronic and optical properties of InAsP/InP nanowire quantum dots
• Electric field effects on the band gap and edge states of monolayer 1T'-WTe2
• Temperature and quantum anharmonic lattice effects on stability and superconductivity in lutetium trihydride
• A Nanometer-Thick Oxide Semiconductor Transistor with Ultra-High Drain Current
• Ab initio theory of free-carrier absorption in semiconductors
• Neutron spectroscopy evidence on the dual nature of magnetic excitations in a van der Waals metallic ferromagnet Fe${}_{2.72}$GeTe${}_2$
• Two-dimensional plasmonic polarons in n-doped monolayer MoS2
• Computational design of $f$-electron Kitaev magnets: honeycomb and hyperhoneycomb compounds $A_2$PrO${}_3$ ($A=$ alkali metals)
• MoB2 under Pressure: Superconducting Mo Enhanced by Boron
• Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH${}_6$ octahedra
• First-principles study on superconductivity of P- and Cl-doped H${}_3$S
• Heat and charge transport in H${}_2$O at ice-giant conditions from ab initio molecular dynamics simulations
• 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
• A-site Cation Influence on the Conduction Band of Lead Bromide Perovskites
• Quantum Computation for Periodic Solids in Second Quantization
• Adsorption and Vibrational Spectroscopy of CO on the Surface of MgO from Periodic Local Coupled-Cluster Theory
• Spin-polarised DFT modeling of electronic, magnetic, thermal and optical properties of silicene doped with transition metals
• Orbital-resolved DFT+U for molecules and solids
• Analogs of Rashba-Edelstein effect from density functional theory
• Electronic structure and magnetic correlations in trilayer nickelate superconductor La${}_4$Ni${}_3$O${}_{10}$ under pressure
• Effectiveness of smearing and tetrahedron methods: best practices in DFT codes
• Electronic and optical properties of doped TiO2 by many-body perturbation theory
• Macroscopic Single-Phase Monolayer Borophene on Arbitrary Substrates
• Novel three-dimensional Fermi surface and electron-correlation-induced charge density wave in FeGe
• EXCEED-DM: Extended Calculation of Electronic Excitations for Direct Detection of Dark Matter
• Pressure induced emission enhancement and bandgap narrowing: experimental investigations and first principles theoretical simulations on a model halide perovskite
• Quantum lattice dynamics and their importance in ternary superhydride clathrates
• Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW
• Twistronics of Janus transition metal dichalcogenide bilayers
• Stability and superconductivity of lanthanum and yttrium decahydrides
• Strongly electron-correlated semimetal RuI${}_3$ with a layered honeycomb structure
• Phonon-limited Mobility of 2D Semiconductors: Quadrupole Scattering and Free-carrier Screening
• Dynamics and Resilience of the Charge Density Wave in a bilayer kagome metal
• Fully Consistent Density Functional Theory Determination of the Insulator-Metal Transition Boundary in Warm Dense Hydrogen
• Origin and Large Enhancement of Large Spin Hall Angle in Weyl Semimetals LaAl$X$ ($X$=Si, Ge)
• Electronic structure and topology across $T_c$ in magnetic Weyl semimetal Co${}_3$Sn${}_2$S${}_2$
• Phonon Self-Energy Corrections: To Screen, or Not to Screen
• DFT study of tunable electronic, magnetic, thermal, and optical properties of a Ga${}_2$Si${}_6$ monolayer
• $Ab$ $initio$ 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${}_2$
• Surface Magnetization in Antiferromagnets: Classification, example materials, and relation to magnetoelectric responses
• Efficient ab initio Migdal-Eliashberg calculation considering the retardation effect in phonon-mediated superconductors
• High-Temperature Superconductivity in the Ti--H System at High Pressures
• Atomic-scale observation of localized phonons at FeSe/SrTiO3 interface
• Ab initio phonon self-energies and fluctuation diagnostics of phonon anomalies: Lattice instabilities from Dirac pseudospin physics in transition metal dichalcogenides
• Importance of intersite Hubbard interactions in $\beta$-MnO${}_2$: A first-principles DFT+$U$+$V$ study
• Phonon-mediated dimensional crossover in bilayer CrI3
• From Trivial Kondo Insulator Ce${}_3$Pt${}_3$Bi${}_4$ to Topological Nodal-line Semimetal Ce${}_3$Pd${}_3$Bi${}_4$
• Ab initio dipolar electron-phonon interactions in two-dimensional materials
• Electron-phonon superconductivity in CaBi2 and the role of spin-orbit interaction
• Optical properties of CsCu${}_2$X${}_3$ (X=Cl, Br and I): A comparative study between hybrid time-dependent density-functional theory and the Bethe-Salpeter equation
• Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI${}_3$ two-dimensional magnets
• Calculated Effects of Vacancy and Ti-doping in 2D Janus MoSSe for Photocatalysis
• Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide
• Thermoelectric transport trends in group 4 half-Heusler alloys
• Quasi-harmonic thermoelasticity of palladium, platinum, copper, and gold from first principles
• MuFinder: A program to determine and analyse muon stopping sites
• Invariance principles in the theory and computation of transport coefficients
• Semi-Dirac Fermions in a Topological Metal
• koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals
• Efficient first-principles methodology for the calculation of the all-phonon inelastic scattering in solids
• Exploring the structural and optoelectronic properties of natural insulating phlogopite in van der Waals heterostructures
• Computationally-driven, high throughput identification of CaTe and Li${}_{\text{3}}$Sb as promising candidates for high mobility $p$-type transparent conducting materials
• EPIq : an open-source software for the calculation of electron-phonon interaction related properties
• GW band structure of monolayer MoS2 using the SternheimerGW method and effect of dielectric environment
• Symmetry-based approach to nodal structures: Unification of compatibility relations and gapless point classifications
• Nonlinear phononics in 2D SnTe: a ferroelectric material with phonon dynamical amplification of electric polarization
• Electron-Phonon-Driven Three-Dimensional Metallicity in an Insulating Cuprate
• "Inside Out" Growth Method for High-Quality Nitrogen-Doped Graphene
• Ripplocations in Layered Materials: Sublinear Scaling and Basal Climb
• Origin of ferroelectricity in magnesium doped zinc oxide
• Ab initio study of the structural, vibrational and optical properties of potential parent structures of nitrogen-doped lutetium hydride
• Multi-phonon diffuse scattering in solids from first-principles: Application to layered crystals and 2D materials
• Effects of anisotropy and disorder on the superconducting properties of Niobium
• Higher angular momentum pairings in interorbital shadowed-triplet superconductors: Application to Sr${}_2$RuO${}_4$
• Amorphous Bi${}_2$Se${}_3$ structural, electronic, and topological nature by first-principles
• Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory
• A group theoretical approach to computing phonons and their interactions
• Ab initio thermal conductivity of thermoelectric Mg${}_3$Sb${}_2$: evidence for dominant extrinsic effects
• Improved Description of Perovskite Oxide Crystal Structure and Electronic Properties using Self-Consistent Hubbard $U$ Corrections from ACBN0
• Strain tunability of perpendicular magnetic anisotropy in van der Waals ferromagnets VI3
• Ultrathin Films of Superconducting Metals as a Platform for Topological Superconductivity
• Temperature dependent elastic constants and thermodynamic properties of BAs: an ab-initio investigation
• Ultrafast photoluminescence in metals: Theory and its application to silver
• Bulk Fermi surfaces of the Dirac Type-II Semimetallic Candidates VAl3, NbAl3 and TaAl3
• Frequency dependence in GW made simple using a multi-pole approximation
• On the accuracy of the HSE hybrid functional to describe many-electron interactions and charge localization in semiconductors
• van der Waals density functional with corrected $C_6$ coefficients
• High-throughput screening of 2D materials identifies p-type monolayer WS${}_2$ as potential ultra-high mobility semiconductor
• First-principles study of the effective Hamiltonian for Dirac fermions with spin-orbit coupling in two-dimensional molecular conductor $\alpha$-(BETS)${}_2$I${}_3$
• Anomalous thermoelectric transport phenomena from interband electron-phonon scattering
• Highly confined phonon polaritons in monolayers of oxide perovskites
• The Wannier Function Software Ecosystem for Materials Simulations
• Downfolding from Ab Initio to Interacting Model Hamiltonians: Comprehensive Analysis and Benchmarking of the DFT+cRPA Approach
• Low-Scaling Algorithm for the Random Phase Approximation using Tensor Hypercontraction with k-point Sampling
• Origin of spin reorientation and intrinsic anomalous Hall effect in the kagome ferrimagnet TbMn6Sn6
• Machine-learning approach for discovery of conventional superconductors
• Exciton-phonon interaction calls for a revision of the "exciton" concept
• Two-gap superconductivity and decisive role of rare-earth $d$ electrons in infinite-layer nickelates
• Ab initio study of metastable occupation of tetrahedral sites in palladium hydrides and its impact on superconductivity
• Large photo-induced tuning of ferroelectricity in sliding ferroelectrics
• Defect-driven tunable electronic and optical properties of two-dimensional silicon carbide
• Evidence of itinerant holes for long-range magnetic order in tungsten diselenide semiconductor with vanadium dopants
• Strong-coupling superconductivity of SrIr2 and SrRh2: Phonon engineering of metallic Ir and Rh
• Pivotal Role of Intersite Hubbard Interactions in Fe-doped $\alpha$-MnO${}_2$
• Strain-induced stripe phase in charge ordered single layer NbSe${}_2$
• Thermal Transport by Electrons and Ions in Warm Dense Aluminum: A Combined Density Functional Theory and Deep Potential Study
• Fermi surface topology and large magnetoresistance in the topological semimetal candidate PrBi
• LDA+Usc calculations of phase relations in FeO
• Chirality of Valley Excitons in Monolayer Transition-Metal Dichalcogenides
• Twist-dependent intra- and interlayer excitons in moire MoSe2 homobilayers
• Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics
• Modeling electronic response properties with an explicit-electron machine learning potential
• Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation
• Orbital magnetoelectric effect in nanoribbons of transition metal dichalcogenides
• Superconductivity in twisted Graphene $\mathrm{NbS}{\mathrm{e}}_2$ heterostructures
• First-principles theory of infrared vibrational spectroscopy in metals and semimetals: application to graphite
• Heat transport in insulators from ab initio Green-Kubo theory
• A comprehensive theory of second-order spin photocurrents
• MgPd${}_2$Sb -- the first Mg-based Heusler-type superconductor
• {\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
• Exciton-exciton interactions in van der Waals heterobilayers
• Exploring the Charge Density Wave phase of 1$T$-TaSe${}_2$: Mott or Charge-transfer Gap?
• G-type Antiferromagnetic BiFeO${}_3$ is a Multiferroic $g$-wave Altermagnet
• Phonon softening near topological phase transitions
• Phonon-assisted optical absorption of SiC polytypes from first principles
• Discovery of enhanced lattice dynamics in a single-layered hybrid perovskite
• Mechanical, Optical and Thermoelectric Properties of Janus BiTeCl Monolayer
• Orientation-dependent electron-phonon coupling in interfacial superconductors LaAlO3/KTaO3
• Tunable Magnetic Skyrmions in Ferrimagnetic Mn${}_4$N
• Role of intercalated Cobalt in the electronic structure of Co${}_{1/3}$NbS${}_2$
• Phase Stability and Raman/IR Signatures of Ni-Doped MoS${}_2$ from Density-Functional Theory Studies
• Electron-polaron dichotomy of charge carriers in perovskite oxides
• Vibrational dichroism of chiral valley phonons
• Dark Matter Direct Detection in Materials with Spin-Orbit Coupling
• Preempted phonon-mediated superconductivity in the infinite-layer nickelates
• Giant exciton-phonon coupling and zero-point renormalization in hexagonal monolayer boron nitride
• Excitons, Optical Spectra, and Electronic Properties of Semiconducting Hf-based MXenes
• Intrinsic vibrational angular momentum from non-adiabatic effects in non-collinear magnetic molecules
• Twist-resilient and robust ferroelectric quantum spin Hall insulators driven by van der Waals interactions
• Current-Perpendicular-to-Plane Giant Magnetoresistance Effect in van der Waals Heterostructures
• Epsilon-iron as a spin-smectic state
• A theoretical approach for electron dynamics and ultrafast spectroscopy
• Ab initio self-trapped excitons
• Raman and Far Infrared Synchrotron Nanospectroscopy of Layered Crystalline Talc: Vibrational Properties, Interlayer Coupling and Symmetry Crossover
• Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals
• 3D Fermi surfaces from charge order in layered CsV${}_3$Sb${}_5$
• Ab-initio dielectric response function of diamond and other relevant high pressure phases of carbon
• Large thermoelectric power factor of high-mobility 1T'' phase of transition-metal dichalcogenides
• Imaging the valley and orbital Hall effect in monolayer MoS2
• Intrinsic nature of spontaneous magnetic fields in superconductors with time-reversal symmetry breaking
• First-principles prediction of superconductivity in MgB${}_3$C${}_3$
• Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals
• Fragile Unconventional Magnetism in RuO${}_2$ by Proximity to Landau-Pomeranchuk Instability
• Metallic Hydrogen Sublattice and Proton Mobility in Copper Hydride at High Pressure
• eQE 2.0: Subsystem DFT Beyond GGA Functionals
• Remote free-carrier screening to boost the mobility of Fröhlich-limited 2D semiconductors
• Wigner Gaussian dynamics: simulating the anharmonic and quantum ionic motion
• First Principles Calculation of Ballistic Current from Electron-Hole Interaction
• The effect of energy-dependent electron scattering on thermoelectric transport in novel topological semimetal CoSi
• Metal-insulator transition in transition metal dichalcogenide heterobilayer: accurate treatment of interaction
• Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based $Ab$ $Initio$ Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles
• Coexistence of topological Weyl and nodal-ring states in ferromagnetic and ferrimagnetic double perovskites
• Enhanced electronic and optical responses of Nitrogen- or Boron-doped BeO monolayer: First principle computation
• Efficient Ab-initio Multiplet Calculations for Magnetic Adatoms on MgO
• Accurate non-empirical range-separated hybrid van der Waals density functional for complex molecular problems, solids, and surfaces
• Screening in orbital-density-dependent functionals
• Measurement of local optomechanical properties of a direct bandgap 2D semiconductor
• Emergence of Rashba-/Dresselhaus Effects in Ruddlesden-Popper Halide Perovskites with Octahedral Rotations
• The Maximum $T_c$ of Conventional Superconductors at Ambient Pressure
• Low field electron mobility in $\alpha -G{a}_2{O}_3$: An ab-initio approach
• Topological polarons in halide perovskites
• Role of defects in ultrafast charge recombination in monolayer MoS${}_2$
• Elucidating the local atomic and electronic structure of amorphous oxidized superconducting niobium films
• $Abinitio$ study of Li-Mg-B superconductors
• Emergent Dirac carriers across a pressure-induced Lifshitz transition in black phosphorus
• Work function, deformation potential, and collapse of Landau levels in strained graphene and silicene
• Magnetism and stability of all primitive stacking patterns in bilayer chromium trihalides
• Microscopic theory of colour in lutetium hydride
• Towards the same line of liquid-liquid phase transition of dense hydrogen from various theoretical predictions
• Spin-orbit and exchange proximity couplings in graphene/1T-TaS${}_2$ heterostructure triggered by a charge density wave
• Decomposition and embedding in the stochastic $GW$ self-energy
• Extent of Fock-exchange mixing for a hybrid van der Waals density functional?
• Narrowing of d bands of FeCo layers intercalated under graphene
• Full-scale ab initio simulations of laser-driven atomistic dynamics
• Giant orbital diamagnetism of three-dimensional Dirac electrons in Sr${}_3$PbO antiperovskite
• Localized orbital scaling correction for periodic systems
• Cavity engineered phonon-mediated superconductivity in MgB${}_2$ from first principles quantum electrodynamics
• Electron mobility of SnO2 from first principles
• Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO${}_3$
• Unveiling and Manipulating Hidden Symmetries in Graphene Nanoribbons
• Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method
• Electrically switchable giant Berry curvature dipole in silicene, germanene and stanene
• Role of electronic correlations in the Kagome lattice superconductor LaRh${}_3$B${}_2$
• Observation of the Breakdown of Optical Phonon Splitting in a Two-dimensional Polar Monolayer
• Topological edge and corner states and fractional corner charges in blue phosphorene
• Magnetic Field Induced Weyl Semimetal from Wannier-Function-based Tight-Binding Model
• Anomalous excitonic phase diagram in band-gap-tuned Ta2Ni(Se,S)5
• Unexpected Electron Transport Suppression in a Heterostructures Graphene MoS2 Multiple Field-Effect Transistor Architecture
• Ultrafast electrons dynamics reveal the high potential of InSe for hot carrier optoelectronics
• Microscopic picture of paraelectric perovskites from structural prototypes
• Long-Range Order Promotes Charge-Transfer Excitations in Donor/Acceptor Co-Crystals
• Properties of BSi${}_6$N monolayers derived by first-principle computation
• Electronic structure of TiSe${}_2$ from a quasi-self-consistent G${}_0$W${}_0$ approach
• Anharmonicity reveals the tunability of the charge density wave orders in monolayer VSe${}_2$
• One-dimensionalization by Geometrical Frustration in the Anisotropic Triangular Lattice of the 5d Quantum Antiferromagnet Ca3ReO5Cl2
• Quantum simulations of Fermionic Hamiltonians with efficient encoding and ansatz schemes
• Thermal Expansion in Dispersion-Bound Molecular Crystals
• Multipole polaron in the devil's staircase of CeSb
• Non-Equilibrium Phonon Transport Across Nanoscale Interfaces
• Non-reciprocal magnons in a two dimensional crystal with off-plane magnetization
• Multi-code Benchmark on Simulated Ti K-edge X-ray Absorption Spectra of Ti-O Compounds
• 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
• Nonlocal Machine-Learned Exchange Functional for Molecules and Solids
• Pressure induced Hydrogen-Hydrogen interaction in metallic FeH revealed by NMR
• Deep subwavelength thermal switch via resonant coupling in monolayer hexagonal boron nitride
• Fractionalization on the Surface: Is Type-II Terminated $1T$-TaS${}_2$ Surface an Anomalously Realized Spin Liquid?
• VASP2KP: kp models and Lande g-factors from ab initio calculations
• Prediction of superconductivity and topological aspects in single-layer $\beta$-Bi${}_2$Pd
• Structure and polymerization of liquid sulfur across the $\lambda$-transition
• Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
• Tunable magneto-optical properties in MoS${}_2$ via defect-induced exciton transitions
• Efficient full frequency GW for metals using a multipole approach for the dielectric screening
• Importance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT
• Large shift current, $\pi$ Zak phase and unconventional nature in Se and Te
• Spin-tunable thermoelectric performance in monolayer chromium pnictides
• Effect of Doping on the phase stability and Superconductivity in LaH10
• Why Mercury is a superconductor
• Ultrafast dynamics in normal and Charge Density Wave phase of 2H-NbSe2
• Observation of gapless nodal-line states in NdSbTe
• Thermal evolution of silicon carbide electronic bands
• Accurate Kohn-Sham auxiliary system from the ground state density of solids
• Extrinsic Spin-Orbit Coupling and Spin Relaxation in Phosphorene
• Thermal conductivity of Bi${}_2$Se${}_3$ from bulk to thin films: theory and experiment
• Superconductivity induced by gate-driven hydrogen intercalation in the charge-density-wave compound 1T-TiSe2
• Many-body calculations for periodic materials via quantum machine learning
• Theory of shallow and deep boron defects in 4H-SiC
• Many-body electronic structure of LaScO${}_3$ by real space quantum Monte Carlo
• Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows
• turboMagnon -- A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
• Intrinsic staggered spin-orbit torque for the electrical control of antiferromagnets -- application to CrI${}_3$
• Detection of topological phase transitions through entropy measurements: the case of germanene
• Wannier Function Perturbation Theory: Localized Representation and Interpolation of Wavefunction Perturbation
• Exciton-driven giant non-linear overtone signals from buckled hexagonal monolayer GaAs
• Electronic and magnetic properties of iridium ilmenites $A$IrO${}_3$ ($A=$ Mg, Zn, and Mn)
• Donor-Acceptor Pairs in Wide-Bandgap Semiconductors for Quantum Technology Applications
• divERGe implements various Exact Renormalization Group examples
• On the sign of the linear magnetoelectric coefficient in Cr${}_2$O${}_3$
• Strong magnetic proximity effect in Van der Waals heterostructures driven by direct hybridization
• Compass-like manipulation of electronic nematicity in Sr${}_3$Ru${}_2$O${}_7$
• A light-induced Weyl semiconductor-to-metal transition mediated by Peierls instability
• Chemical Bonding in Metallic Glasses from Machine Learning and Crystal Orbital Hamilton Population
• Importance of van der Waals interaction on structural, vibrational, and thermodynamics properties of NaCl
• Ab initio Derivation of Low-Energy Hamiltonians for Systems with Strong Spin-Orbit Interaction and Its Application to Ca5Ir3O12
• First principles design of 2 dimensional Nickel dichalcogenide Janus materials NiXY (X,Y=S,Se,Te)
• Distinct switching of chiral transport in the kagome metals KV${}_3$Sb${}_5$ and CsV${}_3$Sb${}_5$
• Description of resonant inelastic x-ray scattering in correlated metals
• Spatial segregation of substitutional B atoms in graphene patterned by the moiré superlattice on Ir(111)
• Electronic Correlation and Geometrical Frustration in Molecular Solids -- A Systematic ab initio Study of ${\beta }^{\prime }$-$X$[Pd(dmit)${}_2$]${}_2$
• Quantum Confinement of Electron-Phonon Coupling in Graphene Quantum Dots
• Platinum-based Catalysts for Oxygen Reduction Reaction simulated with a Quantum Computer
• Optical and thermal characterization of a group-III nitride semiconductor membrane by microphotoluminescence spectroscopy and Raman thermometry
• Theory and Experiments of Pressure-Tunable Broadband Light Emission from Self-Trapped Excitons in Metal Halide Crystals
• First-principles analysis of intravalley and intervalley electron-phonon scattering in thermoelectric materials
• On the engineering of higher-order Van Hove singularities in two dimensions
• Neutron scattering from local magnetoelectric multipoles: a combined theoretical, computational, and experimental perspective
• Iridium 5$\text{d}$-electron driven superconductivity in ThIr${}_3$
• Superconducting properties of MoTe${}_2$ from the $abinitio$ anisotropic Migdal-Eliashberg theory
• Deep learning of spectra: Predicting the dielectric function of semiconductors
• Excitonic response in TMD heterostructures from first-principles: impact of stacking, twisting, and interlayer distance
• Electronic properties of bismuth nanostructures
• Ferromagnetic kinetic exchange interaction in magnetic insulators
• Rare-earth-free ferrimagnetic Mn4N sub-20 nm thin films as high-temperature spintronic material
• Towards Large-Scale and Spatio-temporally Resolved Diagnosis of Electronic Density of States by Deep Learning
• Generator of Neural Network Potential for Molecular Dynamics: Constructing Robust and Accurate Potentials with Active Learning for Nanosecond-scale Simulations
• Photoinduced renormalization of Dirac states in BaNiS${}_2$
• Electronic Transport of Two-Dimensional Ultrawide Bandgap Material h-BeO
• Giant anisotropy and Casimir phenomena: the case of carbon nanotube metasurfaces
• Range-Separated Hybrid Functionals for Mixed-Dimensional Heterojunctions: Application to Phthalocyanines/MoS2
• Random Phase Approximation Applied to Many-Body Noncovalent Systems
• Tunable electronic and magnetic properties of thin Nb${}_3$I${}_8$ nanofilms: interplay between strain and thickness
• $Ab$ $initio$ derivation and exact-diagonalization analysis of low-energy effective Hamiltonians for ${\beta }^{\prime }$-X[Pd(dmit)${}_2$]${}_2$
• Proton dynamics in high-pressure ice-VII from density functional theory
• Mapping multi-valley Lifshitz transitions induced by field-effect doping in strained MoS2 nanolayers
• Ultrafast adsorbate excitation probed with sub-ps resolution XAS
• Polaronic Optical Transitions in Hematite ($\alpha -F{e}_2{O}_3$) Revealed by First-Principles Electron-Phonon Coupling
• Revealing Ultrafast Phonon Mediated Inter-Valley Scattering through Transient Absorption and High Harmonic Spectroscopies
• Superconductivity and strain-enhanced phase stability of Janus tungsten chalcogenide hydride monolayers
• Flat-band optical phonons in twisted bilayer graphene
• Two-dimensional weak-type topological insulators in inversion symmetric crystals
• Superconductivity and magnetism in the surface states of ABC-stacked multilayer graphene
• Spin-density, charge- and bond-disproportionation wave instability in hole-doped infinite-layer $R$NiO${}_2$
• Enhanced interlayer interactions in Ni-doped MoS${}_2$, and structural and electronic signatures of doping site
• Theory of thermoelectricity in Mg${}_3$Sb${}_2$ with an energy- and temperature-dependent relaxation time
• Xsorb: a software for identifying the most stable adsorption configuration and energy of a molecule on a crystal surface
• Oxidation states, Thouless' pumps, and non-trivial ionic transport in non-stoichiometric electrolytes
• Intrinsic and extrinsic spin-orbit coupling and spin relaxation in monolayer PtSe${}_2$
• Screening in a two-band model for superconducting infinite-layer nickelate
• Collinear Rashba-Edelstein effect in non-magnetic chiral materials
• Control of charge-spin interconversion in van der Waals heterostructures with chiral charge density waves
• Unconventional Thermophotonic Charge Density Wave
• Geometrical Hall effect and momentum-space Berry curvature from spin-reversed band pairs
• Hybrid-functional electronic structure of multilayer graphene
• First principles analysis of precipitation in Mg-Zn alloys
• Oxygen Reduction Reaction on Single-Atom Catalysts From Density Functional Theory Calculations Combined with an Implicit Solvation Model
• Evidence for multiband superconductivity and charge density waves in Ni-doped ZrTe${}_2$
• 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
• Characterization of the Ammonium Bending Vibrations in Two-Dimensional Hybrid Lead-Halide Perovskites from Raman Spectroscopy and First-Principles Calculations
• Interband tunneling effects on materials transport properties using the first principles Wigner distribution
• First-principles method to study near-field radiative heat transfer
• QuantumDynamics.jl: A modular approach to simulations of dynamics of open quantum systems
• Large shift current via in-gap and charge-neutral exciton excitations in BN nanotubes and single BN layer
• Faster Exact Exchange in Periodic Systems using Single-precision Arithmetic
• Imaginary phonon modes and phonon-mediated superconductivity in Y2C3
• Large Enhancements in Optical and Piezoelectric Properties in Ferroelectric Zn1-xMgxO Thin Films through Engineering Electronic and Ionic Anharmonicities
• Identification of large polarons and exciton polarons in rutile and anatase polymorphs of titanium dioxide
• Electronic transport and magnetism in the alternating stack of metallic and highly frustrated magnetic layers in Co${}_{1/3}$NbS${}_2$
• Study of BC${}_{14}$N-bilayer graphene: Effects of atomic spacing and interatomic interaction between B and N atoms
• Superconductivity of $\beta$-Gallium
• Isotope quantum effects in the metallization transition in liquid hydrogen
• High Temperature Electronic Structure with KKR
• Understanding the $sp$ magnetism in substitutional doped graphene
• Onsite and intersite electronic correlations in the Hubbard model for halide perovskites
• vdW-DF-ahcx: a range-separated van der Waals density functional hybrid
• Mechanical Response of Pentadiamond: A DFT and Molecular Dynamics Study
• Anisotropic spin-polarized conductivity in collinear altermagnets
• Ferroelectric control of charge-to-spin conversion in WTe${}_2$
• Functional extrapolations to tame unbound anions in density-functional theory calculations
• Advances in Quantum Defect Embedding Theory
• High-pressure synthesis of superconducting Sn${}_3$S${}_4$ using diamond anvil cell with boron-doped diamond heater
• Insights to negative differential resistance in \texorpdfstring{MoS\textsubscript{2}}{MoS2} Esaki diodes: a first-principles perspective
• Boron phosphide as a \emph{p}-type transparent conductor: optical absorption and transport through electron-phonon coupling
• Imposing Correct Jellium Response Is Key to Predict the Density Response by Orbital-Free DFT
• $GW$ study of pressure-induced topological insulator transition in group IV-tellurides
• Anomalous screening of an electrostatic field at the surface of niobium nitride
• Spin-orbit-derived giant magnetoresistance in a layered magnetic semiconductor AgCrSe2
• Nodeless superconductivity in the centro- and noncentrosymmetric rhenium-boron superconductors
• Observation of helimagnetism in the candidate ferroelectric CrI${}_2$
• First principles approaches and concepts for electrochemical systems
• Bias-dependent diffusion of H${}_2$O molecules on an Al(111) surface
• Detailed structural and topological analysis of SnBi2Te4 single crystal
• Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: the magnetic case
• High thermoelectric figure of merit and thermopower in layered perovskite oxides
• Computational search for Dirac and Weyl nodes in $f$-electon antiperovskites
• Magneto-Crystalline Anisotropy of Fe, Co and Ni slabs from Density Functional Theory and Tight-Binding models
• Mechanical and thermodynamical properties of $\beta -Cu-Al-Mn$ alloys along the $C{u}_{3}Al\to C{u}_{2}AlMn$ compositional line
• Modeling the electronic structure of organic materials: A solid-state physicist's perspective
• Band filling effects on the emergence of magnetic skyrmions: Pd/Fe and Pd/Co bilayers on Ir(111)
• Quantum Monte Carlo Compton profiles of solid and liquid lithium
• Preferred Spin Excitations in the Bilayer Iron-Based Superconductor CaK(Fe${}_{0.96}$Ni${}_{0.04}$)${}_4$As${}_4$ with Spin-Vortex Crystal Order
• DCore: Integrated DMFT software for correlated electrons
• Van Hove Singularity and Lifshitz Transition in Thickness-Controlled Li-Intercalated Graphene
• Role of the rare-earth doping on the multiferroic properties of BaTiO${}_3$: First-principles calculation
• Substrate Effect on Excitonic Shift and Radiative Lifetime of Two-Dimensional Materials
• Tunable Topology and Berry Curvature Dipole in Transition Metal Dichalcogenide Janus Monolayers
• Effect of mechanical strain on the optical properties of nodal-line semimetal ZrSiS
• Local polarization in oxygen-deficient LaMnO${}_3$ induced by charge localization in the Jahn-Teller distorted structure
• Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses
• Absence of proton tunneling during the hydrogen bond symmetrization in $\delta$-AlOOH
• Light-Induced Nonthermal Phase Transition to the Topological Crystalline Insulator State in SnSe
• Ab initio analysis for initial process of Joule heating in semiconductors
• Hybridization driving distortions and multiferroicity in rare-earth nickelates
• On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS${}_3$ and CrI${}_3$
• Controllable phase transitions between multiple charge density waves in monolayer 1T-VSe${}_2$ via doping and strain engineering
• Two-Dimensional Bose-Hubbard Model for Helium on Graphene
• Thermal conductivity of CaF${}_2$ at high pressure
• Topological and nodal superconductor kagome magnesium triboride
• Ab initio electron dynamics in high electric fields: accurate predictions of velocity-field curves
• Momentum-resolved electronic structures and strong electronic correlations in graphene-like nitride superconductors
• IsoME: Streamlining High-Precision Eliashberg Calculations
• Understanding first order Raman spectra of boron carbides across the homogeneity range
• Metal surface induces strong acoustic plasmons in chemically doped graphene
• Nuclear quantum effects on the quasiparticle properties of the chloride anion aqueous solution within the GW approximation
• Update of $\mathcal{H}\Phi$: Newly added functions and methods in versions 2 and 3
• Electron-phonon interaction and zero-field charge carrier transport in the nodal-line semimetal ZrSiS
• First-principles Calculations of Raman and Infrared Spectroscopy For Phase Identification and Strain Calibration of Hafnia
• Robust Zeeman-type band splitting in sliding ferroelectrics
• Tunable Electron Transport in Defect-Engineered PdSe${}_2$
• Towards temperature-induced topological phase transition in SnTe: A first principles study
• Expansive Open Fermi Arcs and Connectivity Changes Induced by Infrared Phonons in ZrTe5
• A first-principles method to calculate fourth-order elastic constants of solid materials
• Unravelling H${}_2$ chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo
• Topological Properties of Bulk and Bilayer 2M WS${}_2$: A First-Principles Study
• Dark Matter Substructure under the Electron Scattering Lamppost
• Controlling charge density order in 2H-TaSe${}_2$ using a van Hove singularity
• Theoretical investigation of twin boundaries in WO${}_3$: Structure, properties and implications for superconductivity
• Dielectric screening at TMD:hBN interfaces: Monolayer-to-bulk transition, local-field effect, and spatial dependence
• Effect of spin fluctuations on superconductivity in V and Nb: a first-principles study
• Combined theoretical and experimental study of the electronic and optical property of Sb${}_2$WO${}_6$
• PyCDFT: A Python package for constrained density functional theory
• Perturbation theory and thermal transport in mass-disordered alloys: Insights from Green's function methods
• Half-metallic ferromagnetism in layered CdOHCl induced by hole doping
• Computational methods for 2D materials modelling
• Reproducibility of Hybrid Density Functional Calculations for Equation-of-State Properties and Band Gaps
• Finite temperature density functional theory investigation to the nonequilibrium transient warm dense state created by laser excitation
• Real-space Green's function approach for x-ray spectra at finite temperature
• Twisted magnetic topological insulators
• Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory
• Real spin and pseudospin topologies in the noncentrosymmetric topological nodal-line semimetal CaAgAs
• High-field transport and hot electron noise in GaAs from first principles: role of two-phonon scattering
• Single-point spin Chern number in a supercell framework
• First-principles calculations of double resonance Raman spectra for monolayer MoTe${}_2$
• Predicting The One-Particle Density Matrix With Machine Learning
• Principal deuterium Hugoniot via Quantum Monte Carlo and $\Delta$-learning
• Stochastic embedding DFT: theory and application to p-nitroaniline
• Spin-orbit induced equilibrium spin currents in materials
• Optimization strategies developed on NiO for Heisenberg exchange coupling calculations using projector augmented wave based first-principles DFT+U+J
• Flatband-Induced Itinerant Ferromagnetism in RbCo${}_2$Se${}_2$
• Triggering superconductivity, semiconducting states, and ternary valley structure in graphene via functionalization with Si-N layers
• Electronic structure, electron-phonon coupling and superconductivity in noncentrosymmetric ThCoC2 from ab initio calculations
• Conversion of La${}_2$Ti${}_2$O${}_7$ to LaTiO${}_2$N via Ammonolysis: An ab-initio Investigation
• High-throughput screening for boride superconductors
• Excitonic topology and quantum geometry in organic semiconductors
• Verification and Validation of zero-point electron-phonon renormalization of the bandgap, mass enhancement, and spectral functions
• Phonon collapse and anharmonic melting of the 3D charge-density wave in kagome metals
• The optical absorption in indirect semiconductor to semimetal PtSe2 arises from direct transitions
• Higher-order topological and nodal superconducting transition-metal sulfides MS (M = Nb and Ta)
• Shock-driven amorphization and melt in Fe${}_2$O${}_3$
• Surface termination dependence of electronic and optical properties in Ti${}_2$CO${}_2$ MXene monolayers
• Doubling of the superconducting transition temperature in ultra-clean wafer-scale aluminum nanofilms
• Predicting hot-electron free energies from ground-state data
• Opto-electronic properties of alpha-In2Se3: single-layer to bulk
• Effect of strain and many-body corrections on the band inversions and topology of bismuth
• Self-consistent electron lifetimes for electron-phonon scattering
• Topological Edge and Corner States in Biphenylene Network
• Noncollinear DFT+$U$ and Hubbard parameters with fully-relativistic ultrasoft pseudopotentials
• Twisted bilayer BC${}_3$: Valley interlocked anisotropic flat bands
• Superconductivity in Te-deficient ZrTe${}_2$
• Lattice stability of ordered Au-Cu alloys in the warm dense matter regime
• Distinct electridelike nature of infinite-layer nickelates and the resulting theoretical challenges to calculate their electronic structure
• High-throughput computational search for two-dimensional binary compounds: Energetic stability versus synthesizability of three-dimensional counterparts
• Two-band superconductivity with unconventional pairing symmetry in HfV${}_2$Ga${}_4$
• Dielectric embedding GW for weakly coupled molecule-metal interfaces
• Accurate force-field methodology capturing atomic reconstructions in transition metal dichalcogenide moiré systems
• Ab initio modeling of superconducting alloys
• The impact of valley profile on the mobility and Kerr rotation of transition metal dichalcogenides
• Benchmarking vdW-DF first principle predictions against Coupled Electron-Ion Monte Carlo for high pressure liquid hydrogen
• Thermalization of photoexcited carriers in two-dimensional transition metal dichalcogenides and internal quantum efficiency of van der Waals heterostructures
• Interface between graphene and liquid Cu from molecular dynamics simulations
• Effective continuum model of twisted bilayer GeSe and origin of emerging one-dimensional mode
• Novel Electronic Structure of Nitrogen-Doped Lutetium Hydrides
• Doping a Wigner-Mott insulator: Exotic charge orders in transition-metal dichalcogenide moiré heterobilayers
• Intrinsic Limits of Charge Carrier Mobilities in Layered Halide Perovskites
• Topological phonon analysis of the 2D buckled honeycomb lattice: an application to real materials
• Doping-limitations of cubic boron nitride: effects of unintentional defects on shallow doping
• Electron-phonon driven charge density wave in CuTe
• Multi-wavelength Raman Spectroscopy of Ultra-narrow Nanoribbons Made by Solution-mediated Bottom-up Approach
• Enhancement of quantum coherence in solid-state qubits via interface engineering
• Proximity induced spin-orbit splitting in graphene nanoribbons on transition metal dichalcogenides
• Charge-carrier thermalization in bulk and monolayer CdTe from first principles
• Fast, efficient, and accurate dielectric screening using a local, real-space approach
• Pressure-induced superconductivity in SnSb2Te4
• Impact of dimensional crossover on phonon transport in van der Waals materials: a case study of graphite and graphene
• Intercalation Leads to Inverse Layer Dependence of Friction on Chemically Doped MoS_{2}
• Two-dimensional hole transport in ion-gated diamond surfaces: A brief review
• FeTi${}_2$O${}_5$: a spin Jahn-Teller transition enhanced by cation substitution
• Electronic noise of warm electrons in semiconductors from first-principles
• Surface Modification and Subsequent Fermi Density Enhancement of Bi(111)
• Ab initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure
• Unveiling the Mechanism of Phonon-Polariton Damping in α-MoO_3
• Plasmon-Phonon Hybridization in Doped Semiconductors from First Principles
• The anisotropy in the optical constants of quartz crystals for soft X-rays
• Fermi Liquid Theory Sheds Light on "Hot" EHL in 1L-MoS${}_2$
• Dissipative Transport and Phonon Scattering Suppression via Valley Engineering in Single-Layer Antimonene and Arsenene Field-Effect Transistors
• Ultrafast Frustration-Breaking and Magnetophononic Driving of Singlet Excitations in a Quantum Magnet
• 14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study
• Strong-coupling magnetophononics: Self-blocking, phonon-bitriplons, and spin-band engineering
• From ferromagnetic semiconductor to anti-ferromagnetic metal in epitaxial Cr${}_x$Te${}_y$ monolayers
• Weak Antilocalization and topological edge states in PdSn${}_4$
• Optical conductivity signatures of open Dirac nodal lines
• QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principles
• Intermolecular Coupling and Superconductivity in Chevrel Phase Compounds
• Atomically precise incorporation of BN doped rubicene into graphene nanoribbons
• Finite-size effects of electron transport in PdCoO${}_2$
• Temperature dependent spin-phonon coupling of boron-vacancy centers in hexagonal boron nitride
• Electronic structure of water from Koopmans-compliant functionals
• Heterogeneity in Point Defect Distribution and Mobility in Solid Ion Conductors
• DFT+DMFT study of exchange interactions in cobalt and their implications for the competition of hcp and fcc phases
• Ultrathin films of black phosphorus as suitable platforms for unambiguous observation of the orbital Hall effect
• Bulk superconductivity and non-trivial band topology analysis of Pb2Pd
• Importance of non-local electron correlations in BaNiS${}_2$ semimetal from quantum oscillations studies
• Fundamental laws of chiral band crossings: local constraints, global constraints, and topological phase diagrams
• Spin-orbit coupling induced Van Hove singularity in proximity to a Lifshitz transition in Sr${}_4$Ru${}_3$O${}_{10}$
• Electron transport and scattering mechanisms in ferromagnetic monolayer Fe${}_3$GeTe${}_2$
• Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS${}_2$
• Unusual anisotropic magnetoresistance due to magnetization-dependent spin-orbit interactions
• Unraveling the degradation mechanism of FIrpic based blue OLEDs: I. A theoretical investigation
• Optical signature for distinguishing between Mott-Hubbard, intermediate and charge-transfer insulators
• Microscopic Origin of the Electric Dzyaloshinskii-Moriya Interaction
• Theoretical Analysis on the Stability of 1-Pyrenebutanoic Acid Succinimidyl Ester Adsorbed on Graphene
• Spin contribution to the inverse Faraday effect of non-magnetic metals
• On the nature of quasiparticle interference in three dimensions
• Phonon-assisted Auger-Meitner Recombination in Silicon from First Principles
• Orientation-dependent electric transport and band filling in hole co-doped epitaxial diamond films
• Trigonal-to-monoclinic structural transition in TiSe${}_2$ due to a combined condensation of $\text{q}=(\frac{1}{2},0,0)$ and $(\frac{1}{2},0,\frac{1}{2})$ phonon instabilities
• Microscopic origin of the excellent thermoelectric performance in n-doped SnSe
• Improved proton-transfer barriers with van der Waals density functionals: Role of repulsive non-local correlation
• Transverse Peierls Transition
• Assessment of the (010) $\beta$-Ga${}_2$O${}_3$ Surface and Substrate Specification
• Entanglement between a muon spin and $I>\frac{1}{2}$ nuclear spins
• Electronic structure and optical properties of quantum crystals from first principles calculations in the Born-Oppenheimer approximation
• Anomalous thermal properties and spin crossover of ferromagnesite (Mg,Fe)CO3
• Effects of spin-orbit coupling on the optical response of a material
• Magnetic frustration and fractionalization in oligo(indenoindenes)
• Optoelectronic characterisation of twisted germanium sulfide nanowires with experimental observation of intrinsic ferroelectricity
• Theoretical prediction of superconductivity in monolayer h-BN doped with alkaline-earth metals (Ca, Sr, Ba)
• Stability-superconductivity map for compressed Na-intercalated graphite
• Giant asymmetric proximity-induced spin-orbit coupling in twisted graphene/SnTe heterostructure
• Antiferromagnetic Order in the Rare Earth Halide Perovskites CsEuBr${}_3$ and CsEuCl${}_3$
• Pressure effects on the electronic structure, phonons, and superconductivity of noncentrosymmetric ThCoC2
• Resource estimations for the Hamiltonian simulation in correlated electron materials
• Comprehensive $ab$ $initio$ investigation of the phase diagram of quasi-one-dimensional molecular solids
• Disorder driven crossover between anomalous Hall regimes in Fe${}_3$GaTe${}_2$
• Modulation of Point Defect Properties Near Surfaces in Metal Halide Perovskites
• Competition between d-wave superconductivity and magnetism in uniaxially strained Sr2RuO4
• Toward an accurate equation of state and B1-B2 phase boundary for magnesium oxide to TPa pressures and eV temperatures
• First demonstration of tuning between the Kitaev and Ising limits in a honeycomb lattice
• Electronic structure in a rare-earth based nodal-line semimetal candidate PrSbTe
• A deep learning model for chemical shieldings in molecular organic solids including anisotropy
• Ground-state properties of the narrowest zigzag graphene nanoribbon from quantum Monte Carlo and comparison with density functional theory
• Excitonic Insulator to Superconductor Phase Transition in Ultra-Compressed Helium
• Order-by-disorder charge density wave condensation at $\text{q}=(\frac{1}{3},\frac{1}{3},\frac{1}{3})$ in kagome metal ScV${}_6$Sn${}_6$
• Anisotropic Triangular Lattice Realized in Rhenium Oxychlorides A3ReO5Cl2 (A = Ba and Sr)
• Nonlinear thermoplasmonics in graphene nanostructures
• Black Phosphorus n-type doping by Cu: a microscopic surface investigation
• Multi-scale simulation of the adsorption of lithium ion on graphite surface: from Quantum Monte Carlo to Molecular Density Functional Theory
• Efficient anisotropic Migdal-Eliashberg calculations with the Intermediate Representation basis and Wannier interpolation
• Itinerant magnetism of chromium under pressure: a DFT+DMFT study
• Superconductivity with a Violation of Pauli Limit and Evidences for Multigap in $\eta$-Carbide type Ti${}_4$Ir${}_2$O
• High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach
• Transverse thermoelectric conversion in the mixed-dimensional semimetal WSi${}_2$
• Mn-Intercalated MoSe${}_2$ under pressure: electronic structure and vibrational characterization of a dilute magnetic semiconductor
• 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
• Microscopic theory of ionic motion in solids
• Strong Particle-Hole Symmetry Breaking in a 200 kelvin Superconductor
• Electron-phonon superconductivity in C-doped topological nodal-line semimetal Zr${}_5$Pt${}_3$: A muon spin rotation and relaxation ($\mu$SR) study
• Electronic and magnetic properties of the topological semimetal SmMg${}_2$Bi${}_2$
• Tensile strain induced brightening of momentum forbidden dark exciton in WS${}_2$
• Including many-body effects into the Wannier-interpolated quadratic photoresponse tensor
• Carrier confinement and alloy disorder exacerbate Auger-Meitner recombination in AlGaN ultraviolet light-emitting diodes
• Revealing the Low Temperature Phase of FAPbI${}_3$ using A Machine-Learned Potential
• Layer breathing and shear modes in multilayer graphene: A DFT-vdW study
• Composition and Stacking Dependent Topology in Bilayers from the Graphene Family
• A microscopic Kondo lattice model for the heavy fermion antiferromagnet CeIn${}_3$
• Application-Driven Exascale: The JUPITER Benchmark Suite
• From high-$T_c$ to low-$T_c$: Multi-orbital effects in transition metal oxides
• Ab initio electron-lattice downfolding: potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials
• Minimum tracking linear response Hubbard and Hund corrected Density Functional Theory in CP2K
• First-principles study of the gap in the spin excitation spectrum of the CrI${}_3$ honeycomb ferromagnet
• Nonlinear Hall effect from long-lived valley-polarizing relaxons
• Observation of superconductivity and its enhancement at the charge density wave critical point in LaAgSb${}_2$
• Scaleability of dielectric susceptibility ${\epsilon }_{zz}$ with the number of layers and additivity of ferroelectric polarization in van der Waals semiconductors
• Ab initio thermodynamic properties of Iridium: A high-pressure and high-temperature study
• Beyond the Tamura model of phonon-isotope scattering
• Lattice dynamics for isochorically heated metals: A model study
• Ultrafast all-optical manipulation of the charge-density-wave in VTe${}_2$
• Calculation of electron-ion temperature equilibration rates and friction coefficients in plasmas and liquid metals using quantum molecular dynamics
• Electronic Structure and Core Spectroscopy of Scandium Fluoride Polymorphs
• Crystal structure prediction of (quasi-)two-dimensional lead halide perovskites
• Superexchange and spin-orbit coupling in monolayer and bilayer chromium trihalides
• Comprehensive Molecular-level Understanding of MgO Hydration through Computational Chemistry
• First-principles study of dielectric properties of ferroelectric perovskite oxides with on-site and inter-site Hubbard interactions
• Uncertainty of DFT calculated mechanical and structural properties of solids due to incompatibility of pseudopotentials and exchange-correlation functionals
• Quantum enhanced electric field mapping within semiconductor devices
• DFT2kp: effective kp models from ab-initio data
• Tuning Dirac nodes with correlated d-electrons in BaCo_{1-x}Ni_{x}S_{2}
• First principles study of topological phase in chains of $3d$ transition metals
• Spin splitting and spin Hall conductivity in buckled monolayers of the group 14: First-principles calculations
• Metatensor and metatomic: foundational libraries for interoperable atomistic machine learning
• First-principles study of ultrafast dynamics of Dirac plasmon in graphene
• Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds
• Doped 2D diamond: properties and applications
• Lattice dynamics effects on the magnetocrystalline anisotropy energy: application to MnBi
• Strain-induced topological charge control in multifold fermion systems
• A coherent phonon-induced hidden quadrupolar ordered state in Ca${}_2$RuO${}_4$
• Generating and grading 34 Optimized Norm-Conserving Vanderbilt Pseudopotentials for Actinides and Super Heavy Elements in the PseudoDojo
• Quasi-2D Fermi surface of superconducting line-nodal metal CaSb${}_2$
• Electro-optic properties from ab initio calculations in two-dimensional materials
• Large spin splitting and piezoelectricity in a two-dimensional topological insulator Al${}_2$SbBi with double-layer honeycomb structure
• Non-centrosymmetric, transverse structural modulation in SrAl4, and elucidation of its origin in the BaAl4 family of compounds
• Electronic Structure and Magnetism of the Triple-layered Ruthenate Sr${}_4$Ru${}_3$O${}_{10}$
• Magnetic properties of half metal from the paramagnetic phase: DFT+DMFT study of exchange interactions in CrO${}_2$
• Partial Charge Transfer and Absence of Induced Magnetization in EuS(111)/Bi${}_2$Se${}_3$ Heterostructures
• 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
• PdSe2 based field-effect transistors
• Thermodynamics of spin crossover in ferropericlase: an improved LDA+$U_{sc}$ calculation
• Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide
• Site-dependent properties of quantum emitters in nanostructured silicon carbide
• Electrical tuning of the magnetic properties of 2D magnets: the case of ${\mathrm{Cr}}_2{\mathrm{Ge}}_2{\mathrm{Te}}_6$
• Understanding muon diffusion in perovskite oxides below room temperature based on harmonic transition state theory
• Effect of Point Defects and Lattice Distortions on the Structural, Electronic, and Magnetic properties of Co${}_2$MnAl Heusler alloy
• Possible multiband superconductivity in the quaternary carbide YRe2SiC
• Single-site DFT+DMFT for vanadium dioxide using bond-centered orbitals
• On the importance of electron-electron and electron-phonon scatterings and energy renormalizations during carrier relaxation in monolayer transition-metal dichalcogenides
• Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate
• Metastability relationship between two- and three-dimensional crystal structures: A case study of the Cu-based compounds
• Unraveling p-type and n-type interfaces in Superconducting Infinite-Layer Nickelate thin films
• Substrate screening approach for quasiparticle energies of two-dimensional interfaces with lattice mismatch
• Vertical Heterostructures between Transition-Metal Dichalcogenides -- A Theoretical Analysis of the NbS${}_2$/WSe${}_2$ junction
• Adaptive energy reference for machine-learning models of the electronic density of states
• Interface tool from Wannier90 to RESPACK: wan2respack
• Phonon screening of excitons in atomically thin semiconductors
• Material-based analysis of spin-orbital Mott insulators
• Topological Defects in Semiconducting Carbon Nanotubes as Triplet Exciton Traps and Single-Photon Emitters
• Controllable Spin Current in van der Waals Ferromagnet Fe3GeTe2
• Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional
• Electronic correlations and long-range magnetic ordering in NiO tuned by pressure
• Voltage effects on the stability of Pd ensembles in Pd-Au/Au(111) surface alloys
• Shaping terahertz waves using anisotropic shear modes in a van der Waals mineral
• Simulation of 24,000 Electrons Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG)
• Reconciling the theoretical and experimental electronic structure of NbO2
• Light-induced anomalous Hall conductivity in massive 3D Dirac semimetal Co${}_3$Sn${}_2$S${}_2$
• Ballistic spin-transport properties of magnetic tunnel junctions with MnCr-based ferrimagnetic quaternary Heusler alloys
• Electric field exfoliation and high-T${}_{\text{C}}$ superconductivity in field-effect hole-doped hydrogenated diamond (111)
• Electron-phonon coupling in single-layer MoS2
• 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
• Spatially indirect excitons in black and blue phosphorene double layers
• Spin Torque Generated by Valley Hall Effect in WSe2
• Intrinsic edge excitons in two-dimensional MoS${}_2$
• Multi-frequency Shubnikov-de Haas oscillations in topological semimetal Pt${}_2$HgSe${}_3$
• Effect of oxygen adsorption and oxidation on the strain state of Pd nanocrystals
• Orbital-excitation-dominated magnetization dissipation and quantum oscillation of Gilbert damping in Fe films
• Intrinsic exciton transport and recombination in single-crystal lead bromide perovskite
• Towards a simplified description of thermoelectric materials: Accuracy of approximate density functional theory for phonon dispersions
• First-principles Hubbard parameters with automated and reproducible workflows
• Applying the Liouville-Lanczos Method of Time-Dependent Density-Functional Theory to Warm Dense Matter
• Dopant levels in large nanocrystals using stochastic optimally tuned range-separated hybrid density functional theory
• Phonon-limited carrier mobilities and Hall factors in 4H-SiC from first principles
• SuperConga: an open-source framework for mesoscopic superconductivity
• Hydrogen adatoms on graphene: the role of hybridization and lattice distortion
• A first-principles investigation of the origin of superconductivity in TlBi${}_2$
• Electronic band structure of Ti2O3 thin films studied by angle-resolved photoemission spectroscopy
• Quantum fluctuations lead to glassy electron dynamics in the good metal regime of electron doped KTaO3
• Structural origins of the infamous "Low Temperature Orthorhombic" to "Low Temperature Tetragonal" phase transition in high-Tc cuprates
• Dominant orbital magnetization in the prototypical altermagnet MnTe
• Emergent electronic landscapes in a novel valence-ordered nickelate with tri-component nickel coordination
• Unraveling the unusually high electrical conductivity of the delafossite metal PdCoO${}_2$
• Magnetic properties of monolayer, multilayer, and bulk CrTe${}_2$
• Spectroscopic identification of conjugated polymeric phthalocyanines
• Energetic, structural and electronic features of Sn-, Ga-, O-based defect complexes in cubic In2O3
• Towards an ab initio theory for the temperature dependence of electric-field gradient in solids: application to hexagonal lattices of Zn and Cd
• Lattice dynamics in FeSe via inelastic x-ray scattering and first-principles calculations
• First principles determination of some static and dynamic properties of the liquid 3$d$ transition metals near melting
• Unveiling the multi-level structure of midgap states in Sb-doped MoX${}_2$ (X = S, Se, Te) monolayers
• Charge density wave in single-layer Pb/Ge(111) driven by Pb-substrate exchange interaction
• Magnetic structures and electronic properties of cubic-pyrochlore ruthenates from first principles
• Magnetotransport studies of the Sb square-net compound LaAgSb${}_2$ under high pressure and rotating magnetic fields
• Understanding the large shift photocurrent of WS${}_2$ nanotubes: A comparative analysis with monolayers
• Enhanced Elastocaloric Effects in γ-graphyne
• Two-dimensional non-van der Waals niobium nitride nanosheets with high-temperature two-gap superconductivity
• Symmetry-protected electronic metastability in an optically driven cuprate ladder
• Momentum-Resolved Signatures of Carrier Screening Effects on Electron-Phonon Coupling in MoS${}_2$
• KPROJ: A Program for Unfolding Electronic and Phononic Bands
• 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
• Efficient spin accumulation carried by slow relaxons in chiral tellurium
• Effects of self-consistent extended Hubbard interactions and spin-orbit couplings on energy bands of semiconductors and topological insulators
• Excimer Formation in Zinc-phthalocyanine Revealed using Ultrafast Electron Diffraction
• First-principles study on tunnel magnetoresistance effect with Cr-doped RuO${}_2$ electrode
• Electron-phonon coupling, critical temperatures and gaps in $\mathrm{NbS}{\mathrm{e}}_2$/$\mathrm{Mo}{\mathrm{S}}_2$ Ising Superconductors
• Nature of the photo-induced metallic state in monoclinic VO${}_2$
• Angular dependence of spin-orbit torque in monolayer $F{e}_{3}GeT{e}_2$
• Modeling Interlayer Interactions and Phonon Thermal Transport in Silicene Bilayer
• Effective one-band models for the 1D cuprate Ba${}_{2-x}$Sr${}_x$CuO${}_{3+\delta }$
• On the determination of the thermal shock parameter of MAX phases: A combined experimental-computational study
• Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low rank approximation of the dielectric matrix
• Precisely computing phonons via irreducible derivatives
• Absence of sizable superconductivity in hydrogen boride: A first principles study
• Non-perturbative Green's function method to determine the electronic spectral function due to electron-phonon interactions: Application to a graphene model from weak to strong coupling
• Structure, Thermodynamics, and Raman Spectroscopy of Rhenium-Doped Bulk MoS${}_2$ from First Principles
• Effect of geometry on magnetism of Hund's metals: A case study with BaRuO${}_3$
• Nuclear magnetic resonance of ion implanted ${}^8$Li in ZnO
• Intermediate spin state and the B1-B2 transition in ferropericlase at tera-Pascal pressures
• First-principles study on the electrical resistivity in zirconium dichalcogenides with multi-valley bands: mode-resolved analysis of electron-phonon scattering
• Fully filling-controlled pyrochlore ruthenates: emergent ferromagnetic-metal state and geometrical Hall effect
• Electric field control of phonon angular momentum in perovskite BaTiO${}_3$
• Structural and Electrical Properties of Bilayer SiX (X= N, P, As and Sb)
• Accurate modeling of FeSe with screened Fock exchange and Hund's metal correlations
• Methods to Accelerate High-Throughput Screening of Atomic Qubit Candidates in van der Waals Materials
• Strain Effects on Band Structure and Dirac Nodal-line Morphology of ZrSiSe
• Quantum Monte Carlo determination of the principal Hugoniot of deuterium
• Intertwined Magnetic Sub-Lattices in the Double Perovskite Compound LaSrNiReO6
• Theoretical explanation of electric field-induced superconductive critical temperature shifts in Indium thin films
• Resonant X-ray Emission and Valence-band Lifetime Broadening in LiNO${}_3$
• Molecular Bond Engineering and Feature Learning for the Design of Hybrid Organic-Inorganic Perovskites Solar Cells with Strong Non-Covalent Halogen-Cation Interactions
• Gate-tunable imbalanced Kane-Mele model in encapsulated bilayer jacutingaite
• Behavior of implanted Xe, Kr and Ar in nanodiamond and thin graphene stacks: experiment and modeling
• GW effects on the topology of type-II Dirac cones in NiTe${}_2$, PtSe${}_2$ and PtTe${}_2$
• Hydrogen diffusion in garnet: insights from atomistic simulations
• The type-I antiferromagnetic Weyl semimetal InMnTi${}_2$
• High-field charge transport and noise in p-Si from first principles
• Gate control of spin-layer-locking FETs and application to monolayer LuIO
• Two-dimensional anisotropic Dirac materials PtN4C2 and Pt2N8C6 with quantum spin and valley Hall effects
• On the Ground State of the U-Mo System
• Surface and interface effects in oxygen deficient SrMnO${}_3$ thin films grown on SrTiO${}_3$
• Proximity-induced spin-orbit coupling in phosphorene on a WSe${}_2$ monolayer
• A theoretical model for tellurite-sulfates Na${}_2$Cu${}_5$(TeO${}_3$)(SO${}_4$)${}_3$(OH)${}_4$ and K${}_2$Cu${}_5$(TeO${}_3$)(SO${}_4$)${}_3$(OH)${}_4$
• Direct observation of multiple conduction-band minima in high-performance thermoelectric SnSe
• Breakdown of Herring's processes in cubic semiconductors for sub-terahertz longitudinal acoustic phonons
• Room temperature spin-orbit torque efficiency in sputtered low-temperature superconductor delta-TaN
• Emergent superconductivity in doped ferroelectric hafnia
• Superconductivity in Substitutional Ga-Hyperdoped Ge Epitaxial Thin Films
• BerryEasy: A GPU enabled python package for diagnosis of nth-order and spin-resolved topology in the presence of fields and effects
• Many-body perturbation theory vs. density functional theory: A systematic benchmark for band gaps of solids
• Incorporating static intersite correlation effects in vanadium dioxide through DFT$+V$
• 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
• Anisotropy of the Optical Properties of Pentacene:Black Phosphorus Interfaces
• Alloy Informatics through Ab Initio Charge Density Profiles: Case Study of Hydrogen Effects in Face-Centered Cubic Crystals
• Ion Type Dependence of DNA Electronic Excitation in Water under Proton, alpha-particle, and Carbon Ion Irradiation: A First-Principles Simulation Study
• Dynamics of van der Waals Charge Qubit in 2D Bilayers: Ab initio Quantum Transport and Qubit Measurement
• Real-time modelling of Optical orientation in GaAs: generation and decay of the degree of spin polarization
• Pressure-tuned many-body phases through $\Gamma$-K valleytronics in moiré bilayer WSe${}_2$
• Electrical control of orbital and vibrational interlayer coupling in bi- and trilayer 2H-MoS${}_2$
• Electric and Magnetic Responses of Two-dimensional Dirac Electrons in Organic Conductor $\alpha$-(BETS)${}_2$I${}_3$
• Moiré Superstructures in Marginally-Twisted NbSe${}_2$ Bilayers
• Plasmonic performance of Au${}_{\mathbf{x}}$Ag${}_{\mathbf{y}}$Cu${}_{1-\mathbf{x}-\mathbf{y}}$ alloys from many-body perturbation theory
• QUANTUM ESPRESSO implementation of the RPA-based functional
• Nonperturbative self-consistent electron-phonon spectral functions and transport
• Universal symmetry-protected persistent spin textures in nonmagnetic solids
• V 3$d$ charge and orbital states in V${}_2$OPO${}_4$ probed by x-ray absorption spectroscopy
• Local density of states as a probe for tunneling magnetoresistance effect: application to ferrimagnetic tunnel junctions
• Stability and distortion of fcc-LaH${}_{10}$ with path-integral molecular dynamics
• 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
• Spin-polarized electronic surface states of Re(0001): an ab-initio investigation
• Transport and noise of hot electrons in GaAs using a semi-analytical model of two-phonon polar optical phonon scattering
• Bond Ordering and Molecular Spin-Orbital Fluctuations in the Cluster Mott Insulator GaTa${}_4$Se${}_8$
• Improving the efficiency of $G_0{W}_0$ calculations with approximate spectral decompositions of dielectric matrices
• Ultrafast Phonon-Diffuse Scattering as a Tool for Observing Chiral Phonons in Monolayer Hexagonal Lattices
• Equivariant Machine Learning Interatomic Potentials with Global Charge Redistribution
• Tight-Binding Model and Electronic Property of Dirac Nodal Line in Single-Component Molecular Conductor [Pt(dmdt)${}_2$]
• Dark exciton energy splitting in monolayer WSe2: insights from time-dependent density-functional theory
• Fully-gapped superconductivity and topological aspects of the noncentrosymmetric TaReSi superconductor
• First-principles design of ambient-pressure Mg${}_x$B${}_2$C${}_2$ and Na${}_x$BC superconductors
• Staggered spin Hall conductivity
• 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
• Spin-Current Control by Induced Electric-Polarization Reversal in Ni/hBN/Ni: A Cross-Correlation Material
• Using in-plane anisotropy to engineer Janus monolayers of rhenium dichalcogenides
• Generation of Phonons with Angular Momentum During Ultrafast Demagnetization
• Pressure-Induced Antiferromagnetic Dome in the Heavy-Fermion $Y{b}_{2}P{d}_{2}I{n}_{1-x}S{n}_x$ System
• High-pressure II-III phase transition in solid hydrogen: Insights from state-of-the-art ab initio calculations
• Accurate Electron-phonon Interactions from Advanced Density Functional Theory
• Optical absorption spectroscopy probes water wire and its ordering in a hydrogen-bond network
• Effect of Tensile Strain in GaN Layer on the Band Offsets and 2DEG Density in AlGaN/GaN Heterostructures
• Lattice Distortions and Magnetic Interactions in Single-Layer VOCl
• Ab initio modeling and experimental investigation of Fe${}_2$P by DFT and spin spectroscopies
• Structural transition and re-emergence of iron's total electron spin in (Mg,Fe)O at ultrahigh pressure
• Pb-intercalated epitaxial graphene on SiC: Full insight into band structure and orbital character of interlayer Pb, and charge transfer into graphene
• Symmetric Helmholtz Fermi-surface harmonics for an optimal representation of anisotropic quantities on the Fermi surface: Application to the electron-phonon problem
• Enhancement of superconductivity and its relation to lattice expansion in InTe
• Phonon modes and topological phonon properties in (GaN)x/(AlN)x and (AlGaN)x/(GaN)x superlattices
• Nb-substitution suppresses the superconducting critical temperature of pressurized MoB${}_2$
• On the electronic ground state of two non-magnetic pentavalent honeycomb iridates
• Ab initio optical and energy loss spectra of transition metal monopnictides TaAs, TaP, NbAs, and NbP
• Clar's goblet on graphene: field modulated charge transfer in a hydrocarbon heterostructure
• Impurity effect on Bogoliubov Fermi surfaces: Analysis based on iron-based superconductors
• Structural Properties of Two-Dimensional Strontium Titanate: A First-Principles Investigation
• Ferroelectric Polarization Reversal vs Pump Spot Shape
• Machine learning the electronic structure of matter across temperatures
• An efficient hybrid orbital representation for quantum Monte Carlo calculations
• Anisotropic-strain-enhanced hole mobility in GaN by lattice matching to ZnGeN${}_2$ and MgSiN${}_2$
• Wannier-based implementation of the coherent potential approximation with applications to Fe-based transition-metal alloys
• Vortex state in a superconducting mesoscopic irregular octagon
• High-Pressure Synthesis of a Massive and Non-Symmorphic Dirac Semimetal Candidate MoP${}_4$
• Magnetic response and electronic states of well defined Graphene/Fe/Ir(111) heterostructure
• Electronic properties of Bi-doped GaAs(001) semiconductors
• A complementary screening for quantum spin Hall insulators in 2D exfoliable materials
• The role of Coulomb interaction on the electronic properties of monolayer NiX${}_2$ (X = S, Se): A DFT+U+V study
• Multi band Fermi surface in 1T-VSe2 and its implication for charge density wave phase
• Revealing the hidden order in BaTi2As2O via nuclear magnetic resonance
• Pressure Dependence of Electronic, Vibrational and Optical Properties of wurtzite-Boron Nitride
• Lifshitz transition enhanced triplet $p_z$-wave superconductivity in hydrogen doped KCr${}_3$As${}_3$
• Emergence of flat bands in the quasicrystal limit of boron nitride twisted bilayers
• Ising and XY paramagnons in two-dimensional 2H-NbSe${}_2$
• N-nH complexes in GaAs studied at the atomic scale by cross-sectional scanning tunneling microscopy
• Fractional corner charges in threefold-symmetric two-dimensional materials with fragile topology
• Nonlocal orbital magnetism of 3d adatoms deposited on the Pt(111) surface
• Nonlinear Nonreciprocal Photocurrents under Phonon Dressing
• Computational study of III-V direct-gap semiconductors for thermoradiative cell applications
• Phase transitions of Fe${}_2$O${}_3$ under laser shock compression
• Atomically-thin metallic Si and Ge allotropes with high Fermi velocities
• Hydrostatic pressure control of the spin-orbit proximity effect, spin relaxation, and thermoelectricity in a phosphorene-WSe${}_2$ heterostructure
• Ab initio extended Hubbard model of short polyenes for efficient quantum computing
• Magic angle of Sr${}_2$RuO${}_4$: Optimizing correlation-driven superconductivity
• Dynamic stabilization of perovskites at elevated temperatures: A comparison between cubic BaFeO${}_{\text{3}}$ and vacancy-ordered monoclinic BaFeO${}_{\text{2.67}}$
• Nuclear quantum effects in structural and elastic properties of cubic silicon carbide
• Probing the superconducting gap structure of ScRuSi via $\mu$SR and first-principles calculations
• Observation of quantum oscillations, linear magnetoresistance, and crystalline electric field effect in quasi-two-dimensional PrAgBi${}_2$
• Unconventional iron-magnesium compounds at terapascal pressures
• Neutron Spin Resonance Near a Lifshitz Transition in Overdoped Ba${}_{0.4}$K${}_{0.6}$Fe${}_2$As${}_2$
• Lattice constants and magnetism of L10-ordered FePt under high pressure
• Superconductor discovery in the emerging paradigm of Materials Informatics
• Phase Stability and Superconductivity in Hydrogenated and Lithiated Janus GaXS2 (X = Ga, In) Monolayers
• Nonlocal vs Local Pseudopotentials Affect Kinetic Energy Kernels in Orbital-Free DFT
• Choosing Tight-Binding Models for Accurate Optoelectronic Responses
• Treecode-accelerated Green Iteration for Kohn-Sham Density Functional Theory
• Magnetic phases and zone-folded phonons in a frustrated van der Waals magnet
• Quantification of electronic asymmetry: chirality and axiality in solids
• Fused borophenes: a new family of superhard materials
• Phonon-mediated superconductivity in the Sb-square-net compound LaCuSb${}_2$
• High-order van Hove singularities and nematic instability in the kagome superconductor CsTi${}_3$Bi${}_5$
• Vibrational dynamics of CO on Pd(111) in and out of thermal equilibrium
• Effect of on-site Coulomb repulsion on ferromagnetic fluctuations in heavily over-doped cuprates
• Laser Cooling of Nuclear Magnons
• Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals
• Two-photon Interface of Nuclear Spins Based on the Opto-Nuclear Quadrupolar Effect
• Dynamic Competition Between Hubbard and Superexchange Interactions Selectively Localizes Electrons and Holes Through Polarons
• Manipulation of the magnetic state of a porphyrin-based molecule on gold: From Kondo to quantum nanomagnet via the charge fluctuation regime
• Modulation doping of the FeSe monolayer on SrTiO${}_3$
• Neutral band gap of carbon by quantum Monte Carlo methods
• Pressure-induced optical anisotropy of HfS${}_2$
• Charge fluctuations in the intermediate-valence ground state of SmCoIn${}_5$
• Ab-initio Van der Waals electrodynamics: polaritons and electron scattering from plasmons and phonons in BN-capped graphene
• Testing Koopmans spectral functionals on the analytically-solvable Hooke's atom
• Advancing Simulations of Coupled Electron and Phonon Nonequilibrium Dynamics Using Adaptive and Multirate Time Integration
• Engineering chiral topological superconductivity in twisted Ising superconductors
• Linear magnetoelectricity in the Zintl phase pnictides (Ba, Ca, Sr)${\mathrm{Mn}}_2{(\mathrm{P},\mathrm{As},\mathrm{Sb})}_2$ from first principles calculations
• Optimum surface-passivation schemes for near-surface spin defects in silicon carbide
• Facilities and practices for linear response Hubbard parameters U and J in Abinit
• MPd5 kagome superconductors studied by density functional calculations
• Efficient First-Principles Framework for Overdamped Phonon Dynamics and Anharmonic Electron-Phonon Coupling in Superionic Materials
• Raman signature of cation vacancies in rare-earth nitrides
• Epitaxial growth and transport properties of a metallic altermagnet CrSb on a GaAs (001) substrate
• Realization of nodal ring semimetal in pressurized black phosphorus
• Photo-induced insulator-metal transition in paramagnetic (V${}_{1-x}$Cr${}_x$)${}_2$O${}_3$
• Efficient variable cell shape geometry optimization
• High temperature and pressure thermoelasticity of hcp metals from ab initio quasi-harmonic free energy calculations: the beryllium case
• Coulomb effects on topological band inversion in the moiré of WSe${}_2$/BAs heterobilayer
• Phonon propagation scale and nanoscale order in vitreous silica from Raman spectroscopy
• Beyond Gaussian fluctuations of quantum anharmonic nuclei. The case of rotational degrees of freedom
• Highly tunable optics across a topological transition in organic polymers
• Hydrogen liquid-liquid transition from first principles and machine learning
• Polymorphism and Magnetism in a Kitaev Honeycomb Cobaltate KCoAsO${}_4$
• Two-dimensional orbital-obstructed insulators with higher-order band topology
• Influence of pressure on properties of multi-gap type-I superconductor BeAu
• Influence of germanium substitution on the structural and electronic stability of the competing vanadium dioxide phases
• Electronic transport and Fermi surface of Weyl semimetal WTe2: quantum oscillations and first-principles study
• Efficient driving of a spin-qubit using single-atom magnets
• 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
• Oxygen Vacancy in ZnO-$w$ Phase: Pseudohybrid Hubbard Density Functional Study
• Momentum-Resolved Fingerprint of Mottness in Layer-Dimerized Nb${}_3$Br${}_8$
• Exploring multichannel superconductivity in ThFeAsN
• Inverse Faraday effect in 3d, 4d, and 5d transition metals
• Phonon-limited carrier transport in the Weyl semimetal TaAs
• Exploring the Impact of Ions on Oxygen K-Edge X-ray Absorption Spectroscopy in NaCl Solution using the GW-Bethe-Salpeter-Equation Approach
• Structure and motifs of iron oxides from 1 to 3 TPa
• Revisiting the low temperature electron-phonon relaxation of noble metals
• Drastic suppression of CDW (charge density wave) by Pd addition in TiSe2
• Ultrafast Electron Diffuse Scattering as a Tool for Studying Phonon Transport: Phonon Hydrodynamics and Second Sound Oscillations
• Anisotropic, multiband, and strong-coupling superconductivity of the Pb0.64Bi0.36 alloy
• Proximity-enabled control of spin-orbit coupling in phosphorene symmetrically and asymmetrically encapsulated by WSe${}_2$ monolayers
• The structure of thin boron nanowires predicted using evolutionary computations
• Thermal robustness of the quantum spin Hall phase in monolayer WTe${}_2$
• Strong surface termination dependence of the electronic structure of polar superconductor LaFeAsO revealed by nano-ARPES
• An atomic scale study of Si-doped AlAs by cross-sectional scanning tunneling microscopy and density functional theory
• Probe Ferroelectricity by X-ray Absorption Spectroscopy in Molecular Crystal
• Observation of momentum-dependent charge density wave gap in a layered antiferromagnet GdTe3
• Data analysis of $ab$ $initio$ effective Hamiltonians in iron-based superconductors $\unicode{x2014}$ Construction of predictors for superconducting critical temperature
• Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSO
• Strong-coupling superconductivity of the Heusler-type compound ScAu2Al: Ab-initio studies
• Encoded probabilistic imaginary-time evolution on a trapped-ion quantum computer for ground and excited states of spin qubits
• Phase diagram and superconductivity of Calcium Alanates under pressure
• Transport and optical properties of the chiral semiconductor Ag3AuSe2
• Infrared spectroscopy study of kagome material CsTi${}_3$Bi${}_5$
• Melting behavior of CaO at high temperature and pressure: a molecular dynamics study
• Ab initio based description of the unusual temperature increase of the electric field gradient at Ti sites in rutile TiO2
• Assessing many-body methods on the potential energy surface of the (H${}_2$)${}_2$ hydrogen dimer
• An alternative GPU acceleration for a pseudopotential plane-waves density functional theory code with applications to metallic systems
• Electronic switching of topology in LaSbTe
• Isotope engineering of carrier mobility via Fröhlich electron-phonon interaction
• Pressure tuning of competing interactions on a honeycomb lattice
• 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
• Incommensurate Transverse Peierls Transition
• THz range Faraday rotation in the Weyl Semimetal Candidate $\mathrm{C}{\mathrm{o}}_2\mathrm{TiGe}$
• Efficient Calculation of Derivatives of Integrals in a Basis of Non-Separable Gaussians Through Exploitation of Sparsity
• Dichotomy of saddle points in energy bands of a monolayer NbSe${}_2$
• Enhancing catalyst activity of two-dimensional C${}_4$N${}_2$ through doping for the hydrogen evolution reaction
• Subspace-Based Local Compilation of Variational Quantum Circuits for Large-Scale Quantum Many-Body Simulation
• Origin of interlayer exciton-phonon coupling in 2D heterostructures
• Spin, atomic and inter-atomic orbital magnetism induced by 3d nanostructures deposited on transition metal surfaces
• Ultrafast pseudomagnetic fields from electron-nuclear quantum geometry
• An ab initio study of the static, dynamic and electronic properties of some liquid 5d transition metals near melting
• A Monomer Mott Insulator (BEDT-TTF)Cu[N(CN)${}_2$]${}_2$ as a Potential Nodal Line System
• Lattice deformation on flat-band modulation in 3D Hopf-linked carbon allotrope: Hopfene
• Purely anharmonic charge-density wave in the 2D Dirac semimetal SnP
• A real-time approach to frequency-mixing spectroscopies: application to sum and difference frequency generation in two-dimensional crystals
• Sliding properties of Transition Metal Dichalcogenide bilayers
• A composite ansatz for the calculation of dynamical structure factor
• Transition States Energies from Machine Learning: An Application to Reverse Water-Gas Shift on Single-Atom Alloys
• Quaternary borocarbides: a testbed for DFT for superconductors
• Edge non-collinear magnetism in nanoribbons of Fe3GeTe2 and Fe3GaTe2
• Quantum-well tunneling anisotropic magnetoresistance above room temperature
• Electron-mediated anharmonicity and its role in the Raman spectrum of graphene
• Spin-State Engineering of Single Titanium Adsorbates on Ultrathin Magnesium Oxide
• Imaging Nanoscale Carrier, Thermal, and Structural Dynamics with Time-Resolved and Ultrafast Electron Energy-Loss Spectroscopy
• Two-dimensional ionic crystals: The cases of IA-VII alkali halides and IA-IB CsAu
• Strain-dependent one-dimensional confinement channels in twisted bilayer 1T${}^{\prime }$-WTe${}_2$
• Implications of the electron-phonon coupling in CuPb${}_9$(PO${}_4$)${}_6$O for superconductivity: an \textit{ab initio} study
• Negatively enhanced thermopower near a Van Hove singularity in electron-doped Sr${}_2$RuO${}_4$
• Determining Quasi-Equilibrium Electron and Hole Distributions of Plasmonic Photocatalysts using Photomodulated X-ray Absorption Spectroscopy
• Phonon and defect mediated quantum anomalous Hall insulator to metal transition in magnetically doped topological insulators
• Spin-lattice couplings in $3d$ ferromagnets: analysis from first-principles
• First-principles study of hydrogen dynamics in monoclinic TiO
• Self-consistent DFT+$U$+$V$ study of oxygen vacancies in SrTiO${}_3$
• Strong electron-phonon coupling and phonon-induced superconductivity in tetragonal C${}_3$N${}_4$ with hole doping
• Quantum phase estimation based filtering: performance analysis and application to low-energy spectral calculation
• Phonon Assisted Exciton Processes in Two-Dimensional Tungsten Monocarbide
• Imaginary-time time-dependent density functional theory for periodic systems
• Shear-resistant topology in quasi one-dimensional van der Waals material Bi${}_4$Br${}_4$
• Clean Os(0001) electronic surface states: a first-principle fully relativistic investigation
• Role of defects in atom probe analysis of sol-gel silica
• Lattice dynamics and spin-phonon coupling in the kagome spin ice HoAgGe
• Thermodynamic properties of fcc lead: A scalar and fully relativistic first principle study
• Predicting electronic screening for fast Koopmans spectral functional calculations
• Interplay between inversion and translation symmetries in trigonal PtBi${}_2$
• Localized State-Induced Enhanced Intrinsic Phonon-Free Optical Transition in Silicon Nanocrystals
• Electronic interaction $U_{pp}$ on oxygen $p$ orbitals in oxides: Role of correlated orbitals on the example of UO${}_2$ and TiO${}_2$
• Hydrogen-Ti${}^{3+}$ Complex as a Possible Origin of Localized Electron Behavior in Hydrogen-Irradiated SrTiO${}_3$
• Specific heat analyses on optical-phonon-derived uniaxial negative thermal expansion system $Tr$Zr${}_2$ ($Tr$ = Fe and Co${}_{1-x}$Ni${}_x$)
• Interlayer superexchange in bilayer chromium trihalides
• MateriApps LIVE! and MateriApps Installer: Environment for starting and scaling up materials science simulations
• Large Rashba parameter for 4d strongly correlated perovskite oxide SrNbO3 ultrathin films
• 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)
• Semiconducting Electronic Structure of the Ferromagnetic Spinel $\mathbf{Hg}{\mathbf{Cr}}_2{\mathbf{Se}}_4$ Revealed by Soft-X-Ray Angle-Resolved Photoemission Spectroscopy
• Stacking up electron-rich and electron-deficient monolayers to achieve extraordinary mid- to far-infrared excitonic absorption: Interlayer excitons in the C3B/C3N bilayer
• Transitions in Xenes between excitonic, topological and trivial insulator phases: influence of screening, band dispersion and external electric field
• Monolayer-to-mesoscale modulation of the optical properties in 2D CrI3 mapped by hyperspectral microscopy
• Unconventional phonon spectra and obstructed edge phonon modes
• A many-body perturbation theory approach to energy band alignment at the crystalline tetracene-silicon interface
• Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity?
• Enhanced Spin Hall Ratio in Two-Dimensional Semiconductors
• 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
• Anisotropic Optical Conductivity Accompanied by a Small Energy Gap in One-Dimensional Thermoelectric Telluride Ta4SiTe4
• Nonlinear magnetotransport in MoTe${}_2$
• 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
• Carbonaceous sulfur hydride system: the strong-coupled room-temperature superconductor with a low value of Ginzburg-Landau parameter
• Physical properties and electronic structure of the two-gap superconductor V${}_2$Ga${}_5$
• Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
• High-entropy magnetism of murunskite
• Strong atomic reconstruction in twisted bilayers of highly flexible InSe: Machine-Learned Interatomic Potential and continuum model approaches
• Role of host/guest coupling in stabilizing the phases of the over-tolerant hybrid perovskite MHyPbX3
• Magneto transport and first principle study of strong topological insulator gray Arsenic
• A DFT+$U$+$V$ study of pristine and oxygen-deficient HfO${}_2$ with self-consistent Hubbard parameters
• Electronic correlations and spin-charge-density stripes in double-layer La${}_3$Ni${}_2$O${}_7$
• Phonon-mediated superconductivity in transition-metal trioxides XO3 (X = Ru, Re, Os, Ir, Pt) under pressure
• The thermodynamics of CaSiO3 in Earth's lower mantle
• 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
• Direct driving of electronic and phononic degrees of freedom in a honeycomb bilayer with infrared light
• Teaching oxidation states to neural networks
• Pressure-induced topological changes in Fermi surface of two-dimensional molecular conductor
• First-principle based Floquet engineering of solids in the velocity gauge
• Domain Control by Adjusting Anisotropic Stress in Pyrochlore Oxide Cd2Re2O7
• How to choose efficiently the size of the Bethe-Salpeter Equation Hamiltonian for accurate exciton calculations on supercells
• 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${}^{+}$
• Self-consistent random phase approximation and optimized hybrid functionals for solids
• Coexistence of charge density wave and field-tuned magnetic states in TmNiC${}_2$
• A Framework for Identifying Non-van der Waals 2D Materials
• Excited states of a phosphorus pair in silicon: Effects of valley-orbital interaction and electron-electron interactions
• Intrinsic defects as a source of $\text{n}$-type conductivity in CrSBr
• Dirac edge states as signature of two-dimensional altermagnetic topological crystalline phase
• Ferroelectric switching control of spin current in graphene proximitized by In${}_2$Se${}_3$
• Electron-phonon-dominated charge-density-wave fluctuations in TiSe${}_2$ accessed by ultrafast nonequilibrium dynamics
• 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
• Tunable electronic energy level alignment and exciton diversity in organic-inorganic van der Waals heterostructures
• Hydrogen-Storing Salt NaCl(H${}_2$) Synthesized at High Pressure and High Temperature
• Origin of multiple skyrmion phases in EuAl4
• A rutile-based homologous series Na(PtO${}_2$)${}_{2n+1}$ discovered by computationally assisted high-pressure synthesis
• First-principles calculation of higher-order elastic constants from divided differences
• Multiband superconductivity in the topological Kramers nodal-line semimetals
• Quasi-one-dimensional Spin Dynamics in a Molecular Spin Liquid System
• Chirality-tunable non-linear Hall effect
• Enhanced Twist-Averaging Technique for Magnetic Metals: Applications using Quantum Monte Carlo
• Stable phases of freestanding monolayer TiO${}_2$: The emergence of out-of-plane ferroelectricity
• Van der Waals epitaxy of Weyl-semimetal Td-WTe${}_2$
• Study on Susceptibilities of Superconductors BaPtSb and BaPtAs with Honeycomb Structure
• Optical conductivity and vibrational spectra of the narrow-gap semiconductor FeGa${}_3$
• Superconducting topological Dirac semimetals: $P6/m$-Si${}_6$ and $P6/m$-NaSi${}_6$
• Strengths and limitations of the adiabatic exact-exchange kernel for total energy calculations
• Converging tetrahedron method calculations for the nondissipative parts of spectral functions
• Open-Science Platform for Computational Materials Science: AiiDA and the Materials Cloud
• Inter-quintuple layer coupling and topological phase transitions in the chalcogenide topological insulators
• Attractive interactions between like-oriented surface steps from an ab initio perspective: Role of the elastic and electrostatic contributions
• Phase transition and enhanced hardness of LaB4 under pressure
• Radical Anion Functionalization of Two-Dimensional Materials as a Means of Engineering Simultaneously High Electronic and Ionic Conductivity Solids
• Splitting of electronic spectrum in paramagnetic phase of itinerant ferromagnets and altermagnets
• Pressure-Induced Mechanical Instabilities in Cubic SiC: Structural and Electronic Properties
• Layer-dependent spin-resolved electronic structure of ferromagnetic triple-layered ruthenate Sr${}_4$Ru${}_3$O${}_{10}$
• Enhanced thermopower in a magnetic semiconductor EuTe4 with multiple charge-density-wave instabilities/
• Resonant X-ray spectroscopies on Chromium $3\text{d}$ orbitals in CrSBr
• High-fidelity electronic structure and properties of InSb: $G_0{W}_0$ and Bayesian-optimized hybrid functionals and DFT+$U$ approaches
• Kondo-like behavior in a mixed valent oxypnictide $\mathrm{L}{\mathrm{a}}_3\mathrm{C}{\mathrm{u}}_4{\mathrm{P}}_4{\mathrm{O}}_2$
• Superconductivity, valence-skipping and topological crystalline metal in AgSnSe${}_2$
• Theoretical prediction of Structural Stability and Superconductivity in Janus Ti2CSH MXene
• Flat Band Generation through Interlayer Geometric Frustration in Intercalated Transition Metal Dichalcogenides
• Machine Learning Interatomic Potentials Enable Molecular Dynamics Simulations of Doped MoS2
• Non--adiabatic effects lead to the breakdown of the semi-classical phonon concept
• Effects of Compression on the Local Iodine Environment in Dipotassium Zinc Tetraiodate(V) Dihydrate K2Zn(IO3)4.2H2O
• 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
• Self-consistent tensor network method for correlated super-moiré matter beyond one billion sites
• Validation of constant mean free path and relaxation time approximations for metal resistivity: explicit treatment of electron-phonon interactions
• Molecules with dipoles in periodic boundary conditions in a tetragonal cell
• Material Optimization of Potential High-$T_{\text{c}}$ Superconducting Single-layer Cuprates
• Electronic inhomogeneity in Cs- and Sb-terminated surfaces of CsV${}_3$Sb${}_5$ probed by scanning photoemission spectromicroscopy
• Synchrotron x-ray diffraction and DFT study of non-centrosymmetric EuRhGe3 under high pressure
• Symmetry-broken ground state and phonon mediated superconductivity in Kagome CsV${}_3$Sb${}_5$
• Robust purely optical signatures of Floquet states in laser-dressed crystals
• Vertical quantum confinement in bulk MoS${}_2$
• Electronic structure of monolayer-CrTe${}_2$: an antiferromagnetic 2D van der Waals material
• Generalized density functional theory framework for the non-linear density response of quantum many-body systems
• Nature of frontier quasi-particle states in nitrogen-base systems
• Comparison between first-principles supercell calculations of polarons and the ab initio polaron equations
• Wannier Functions Dually Localized in Space and Energy
• Possible helimagnetic order in Co4+-containing perovskites Sr1-xCaxCoO3
• Nonlinear effects in many-body van der Waals interactions
• Approaches to tunnel magnetoresistance effect with antiferromagnets
• Guest-induced phase transition leads to polarization enhancement in MHyPbCl3
• The rich phase diagram of the prototypical iridate Ba${}_2$IrO${}_4$: Effective low-energy models and metal-insulator transition
• Superconductivity at 12 K in La${}_2$IOs${}_2$: a 5d metal with osmium honeycomb layer
• Beyond-quasiparticle transport with vertex correction: self-consistent ladder formalism for electron-phonon interactions
• Electronic Temperature-Driven Phase Stability and Structural Evolution of Iron at High Pressure
• Determination of superexchange interactions for the CuO${}_2$ chains in LiCu${}_2$O${}_2$
• An ab-initio study of the electron-phonon coupling within a Cr(001)-surface
• A new generation of effective core potentials: Selected lanthanides and heavy elements II
• Tunable Topological Phase Transitions in a Piezoelectric Janus Monolayer
• First-principles derived force field for h-BN monolayer nanostructures: Applications to sheets, nanotubes and nanotori
• Atomic, electronic, and superconducting properties of Zr${}_2$Ir compound
• Effects of Homogeneous Doping on Electron-Phonon Coupling in SrTiO3
• The electronic structure of a doped Mott-Hubbard surface
• Oxygen sublattice disorder and valence state modulation in infinite-layer nickelate superlattices
• Understanding electronic excited states in BiFeO${}_3$ via ab initio calculations and symmetry analysis
• Magnetic-field-induced electronic instability of Weyl-like fermions in compressed black phosphorus
• The systematic study on the stability and superconductivity of Y-Mg-H compounds under high pressure
• Collective mode excitations and simulated $L$-edge resonant-inelastic x-ray scattering spectra in antiferromagnetic Ca${}_2$RuO${}_4$
• Combined X-ray diffraction, electrical resistivity, and $ab$ $initio$ study of (TMTTF)${}_2$PF${}_6$ under pressure: implications to the unified phase diagram
• Planar defects as a way to account for explicit anharmonicity in high temperature thermodynamic properties of silicon
• Observation of quasi-steady dark excitons and gap phase in a doped semiconductor
• Construction of optimized tight-binding models using \textit{ab initio} Hamiltonian: Application to monolayer $2H$-transition metal dichalcogenides
• Selective incorporation of antimony into gallium nitride
• Modifying electronic and structural properties of 2D van der Waals materials via cavity quantum vacuum fluctuations: A first-principles QEDFT study
• Exploration of metastable A-site-ordered perovskites (Ca,Ba)FeO3-δ by computationally-guided multi-step synthesis
• Ab initio study of angle-resolved electron reflection spectroscopy of few-layer graphene
• DFT+U+V Study of Magnetic Ordering in Single-Layer Pentahexoctite: Implications for Magnetic Device Platforms
• Multichannel active-space embedding of atomic multiplets in plane-wave DFT/PAW for core-level spectroscopies
• Phonon-induced renormalization of exchange interactions in metallic two-dimensional magnets
• Half-metallicity and wandering axis ferromagnetism in Fe${}_2$Ti${}_{1-x}$Mn${}_x$Sn (0 $<x\le$ 0.3) Heusler Alloys
• Fast hydrogen atom diffraction through monocrystalline graphene
• Phonon spectra, quantum geometry, and the Goldstone theorem
• Theoretical study on the possibility of high $T_c$ s$\pm$-wave superconductivity in the heavily hole-doped infinite layer nickelates
• Time-Reversal Symmetry in RDMFT and pCCD with Complex-Valued Orbitals
• Origin of the charge density wave state in BaFe${}_2$Al${}_9$
• The $\beta$-decay spectrum of Tritiated graphene: combining nuclear quantum mechanics with Density Functional Theory
• Floquet formulation of the dynamical Berry-phase approach to non-linear optics in extended systems
• Unraveling energy flow mechanisms in semiconductors by ultrafast spectroscopy: Germanium as a case study
• Charge correlation in V${}_2$OPO${}_4$ probed by hard x-ray photoemission spectroscopy
• Cubic BeB${}_2$: A metastable $p$-type conductive material from first principles
• Reciprocal space temperature-dependent phonons method from ab-initio dynamics
• 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
• Self-consistency error correction for accurate machine learning potentials from variational Monte Carlo
• Electron-Hole Separation Dynamics and Optoelectronic Properties of a PCE10:FOIC Blend
• Resolving phonon-mediated superconducting pairing symmetries from first-principles calculation
• Competing charge density wave phases in YNiC2
• Emergent chirality and enantiomeric selectivity in layered NbOX${}_2$ crystals
• Finite-element methods for noncollinear magnetism and spin-orbit coupling in real-space pseudopotential density functional theory
• Benchmarking of Oxygen Adsorption using TPD Spectroscopy for Accurate DFT Prediction of ORR on Anatase Titanium Dioxide (101)
• First-Principles Insights into Excitonic and Electron-Phonon Effects in van der Waals Heterostructures
• Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
• Visualization of spin-orbit entangled 4f electrons in crystalline materials
• 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
• Properties of an organic model $S=1$ Haldane chain system
• Design for telecom-wavelength quantum emitters in silicon based on alkali-metal-saturated vacancy complexes
• 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${}_3$
• Magnetic behavior of the $5d^1$ Re-based double perovskite Sr${}_2$ZnReO${}_6$
• 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
• Reentrant topological phase in half-Heusler compounds
• Exploring functionalized Zr${}_2$N and Sc${}_2$N MXenes as superconducting candidates with $\text{ab initio}$ calculations
• Hydrogen and Deuterium Tunneling in Niobium
• Electronic Origin of Phase Stability in Mg-Zn-Y Alloys with a Long-Period Stacking Order
• Robust Orbital-Selective Flat Bands in Transition-Metal Oxychlorides
• Dirac bilinears in condensed matter physics: Relativistic correction for observables and conjugate electromagnetic fields
• IRSSG: An Open-Source Software Package for Spin Space Groups
• Momentum-Resolved Electronic Structure and Orbital Hybridization in the Layered Antiferromagnet CrPS${}_4$
• 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
• Towards an understanding of magnesium in a biological environment: A density functional theory study
• Possibilities for enhanced electron-phonon interactions and high-$T_c$ superconductivity in engineered bimetallic nano-structured superlattices
• Ab initio Circular Dichroism with the Yambo code: applications to dipeptides
• Systematic study of superconductivity in few-layer $T_d$-MoTe${}_2$
• Theoretical mapping of interaction between alkali metal atoms adsorbed on graphene-like BC3 monolayer
• First-principles study of bulk stacking, $J_{\mathrm{eff}}$ picture, magnetic Hamiltonian, $g$ factors, and structural distortions of $\alpha$-RuCl${}_3$
• Tunable Interfacial Thermal Conductance in Graphene/Germanene van der Waals Heterostructure using an Optimized Interlayer Potential
• Photoinduced Frustration Modulation in $\kappa$-type Quantum Spin Liquid Candidates
• Experimental electronic structure of the mineral superconductor covellite CuS
• Subtle Structural Anomaly under Compression in Line-Nodal CaSb${}_2$
• Interplay of trimerization, chirality and ferroelecticity in multiferroic BaCoSiO4
• Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate
• Fermi-surface diagnosis for topological superconductivity with $s$-wave-like pairing symmetries
• Reexamination of the charge-ordered dimer pattern in the spinel compound CuIr2S4 using single-crystal synchrotron x-ray diffraction
• Odd-Parity Crystalline Electric Field and Multipoles in Icosahedral Quasicrystal and Approximant: Magnetic Toroidal and Electric Dipoles in Ce-Based Systems
• The rich structural, electronic and bonding landscape of 1$T$-type TaTe${}_2$ single-layers
• Optimized effective potential forces with the plane-wave and pseudopotential method
• Muon spin relaxation in mixed perovskite (LaAlO${}_3$)${}_x$(SrAl${}_{0.5}$Ta${}_{0.5}$O${}_3$)${}_{1-x}$ with $x\simeq 0.3$
• Designing a polymerized phenalenyl tessellation molecule to realize a super-honeycomb antiferromagnetic S = 3/2 spin system
• New tool for extraction of ${}^{187}$Os Mössbauer parameters with biologically relevant detection sensitivity
• Thermoelectric transport properties of the quasi-one-dimensional dimer-Mott insulator ${\beta }^{\prime }$-(BEDT-TTF)${}_2$ICl${}_2$
• Panoply of Ni-Doping-Induced Reconstructions, Electronic Phases, and Ferroelectricity in 1T-MoS${}_2$
• Natural band alignment of $\mathrm{Mg}{\mathrm{O}}_{1-\mathrm{x}}{\mathrm{S}}_{\mathrm{x}}$ alloys
• Dielectric Screening and Electric Field Control of Ferromagnetism at the CaMnO${}_3$/CaRuO${}_3$ Interface
• Lattice vibrational modes in changchengite from Raman spectroscopy and first principles electronic structure
• Optical representation of thermal nuclear fluctuation effect on band-gap renormalization
• Efficient calculation of magnetocrystalline anisotropy energy using symmetry-adapted Wannier functions
• Magnetic phase diagram of the austenitic Mn-rich Ni-Mn-(In,Sn) Heusler alloys
• Phonon-assisted carrier cooling in h-BN/graphene van der Waals heterostructures
• Semiconducting nonperovskite ferroelectric oxynitride designed ab initio
• First-principles study of the electronic structure of CaKRu${}_4$P${}_4$
• Magic distances in twisted bilayer graphene
• Frequency-Dependent Superconducting States From the Two-Time Linear Response Theory: Application To Sr${}_2$RuO${}_4$
• Dynamical Approach to Realize Room-Temperature Superconductivity in LaH${}_{10}$
• Graphene decoupling through oxygen intercalation on Gr/Co and Gr/Co/Ir interfaces
• Rashba splitting in polar-nonpolar sandwich heterostructure : A DFT Study
• Dimensional crossover and emergence of novel phases in puckered PdSe${}_2$ under pressure
• Ferroelectric Properties of van der Waals Chalcogenides: DFT perspective
• Brightening dark excitons and trions in systems with a Mexican-hat energy dispersion: example of InSe
• Electronic structure of liquid xenon in the context of light dark matter direct detection
• Microscopic Theory of Exciton-Exciton Annihilation in Two-Dimensional Semiconductors
• Possible Spin-Density Wave on Fermi Arc of Edge State in Single-Component Molecular Conductors [Pt(dmdt)${}_2$] and [Ni(dmdt)${}_2$]
• Interfacial superconductivity in the type-III heterostructure SnSe${}_2$/PtTe${}_2$
• Multiple magnetic states of CoPc molecule on a two-dimensional layer of NbSe${}_2$
• Illuminating the Bragg intersections as roots of Dirac nodal lines and high-order van Hove singularities
• Possible Pairing Symmetry of BaPtAs${}_{1-x}$Sb${}_x$ with an Ordered Honeycomb Network
• Phonon assisted light absorption and emission in cubic-Boron Nitride
• Solar Reflected Dark Matter under the Influence of a Dark Magnetic Field
• Stabilization of sliding ferroelectricity through exciton condensation
• Theoretical prediction of strong-coupling superconductivity in a hypothetical NaAlH3 phase at ambient pressure
• Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations
• Unconventional bright ground-state excitons in monolayer TiI${}_2$ from first-principles calculations
• Perturbative second-order optical susceptibility of bulk materials: a symmetry-enforced return to non-orthogonal localized basis sets
• Low-temperature behavior of density-functional theory for metals based on density-functional perturbation theory and Sommerfeld expansion
• Charge-localization-driven metal-insulator phase transition in layered molecular conductors
• Ab initio Approach to Collective Excitations in Excitonic Insulators
• Effect of superconductivity by Nb and V substitution in kagome CaPd5
• Crystal growth and characterization of a hole-doped iron-based superconductor Ba(Fe${}_{0.875}$Ti${}_{0.125}$)${}_2$As${}_2$
• Symmetry-protected topological polarons
• Topological electronic structure of YbMg${}_2$Bi${}_2$ and CaMg${}_2$Bi${}_2$
• High-Throughput Discovery of Two-Dimensional Materials Exhibiting Strong Rashba-Edelstein effect
• Weak ${\mathbb{Z}}_2$ Supertopology
• Phonon-assisted photoluminescence of bilayer MoS${}_2$ from first principles
• Anomalous screening in narrow-gap carbon nanotubes
• Derivation of low-energy Hamiltonians for heavy-fermion Materials
• The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations
• Topology, oxidation states, and charge transport in ionic conductors
• Temperature-Dependent Dielectric Function of Calcium Fluoride
• Metallic ruthenium ilmenites: first-principles study of MgRuO${}_3$ and CdRuO${}_3$
• 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
• Phonons Drive the Topological Phase Transition in Quasi-One-Dimensional Bi${}_4$I${}_4$
• Phase stability and structural properties of the K${}_x$Ca${}_{1-x}$N novel ferromagnetic alloy from first-principles
• Hot Electron-Driven Structural Expansion and Magnetic Collapse in Bilayer FeSe
• The possible coexistence of superconductivity and topological electronic states in 1T-RhSeTe
• Bridging constrained random-phase approximation and linear response theory for computing Hubbard parameters
• Direct observation of the electronic structure of even-layer puckered SnTe monolayer films on graphene
• Ab initio modeling of nonequilibrium dynamics in superconducting detectors and qubits
• Hexatic Phase in Covalent Two-Dimensional Silver Iodide
• Pressure induced evolution of anisotropic superconductivity and Fermi surface nesting in a ternary boride
• Giant Kohn anomaly and chiral phonons in the charge density wave phase of 1H-NbSe${}_2$
• Electronic-Entropy-Driven Phase Transitions in Compressed Iron Oxides
• Engineering Hubbard models with gated two-dimensional moiré systems
• Hidden Ladder in SrMoO${}_3$/SrTiO${}_3$ Superlattices: Experiments and Theoretical Calculations
• Exploration of stable atomic configurations in graphene-like BCN systems by Bayesian optimization
• Symmetries in zero and finite center-of-mass momenta excitons
• Generalized first-principles method to study near-field heat transfer mediated by Coulomb interaction
• First principles prediction of the Al-Li phase diagram
• Theory of tunnel magnetoresistance in magnetic tunnel junctions with hexagonal boron nitride barriers: mechanism and application to ferromagnetic alloy electrodes
• Multi-Gap superconductivity in HgS under pressure
• First-principles studies of fermiology in topological phases of bulk ZrTe${}_5$
• Effect of pressure on the transport properties and thermoelectric performance of Dirac semimetal ZrTe5
• Nodal-line driven anomalous susceptibility in ZrSiS
• Real-time ab initio description of the photon-echo mechanisms in extended systems: the case study of bulk GaAs
• 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
• Quantifying proximity-induced superconductivity from first-principles calculations
• Uncoupling System and Environment Simulation Cells for Fast-Scaling Modeling of Complex Continuum Embeddings
• Vortex creation and control in the Kitaev spin liquid by local bond modulations
• First-Principles Calculation of Superconducting $T_c$ in Superhard B-C-N Metals
• Pressure-induced band gap energy increase in crystalline lactose
• Elastic Constants and Bending Rigidities from Long-Wavelength Perturbation Expansions
• High-throughput study of kagome compounds in the AV3Sb5 family
• Coupling of magnetic and lattice collective excitations in the 2D van der Waals antiferromagnet FePS${}_3$
• Strain-induced exciton mobility in layered WS2 from first principles
• Symmetry-forbidden intraband transitions leading to ultralow Gilbert damping in van der Waals ferromagnets
• Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO${}_2$ polymorphs
• Engineering correlated Dirac fermions and flat bands on SiC with transition-metal adatom lattices
• Assessing the accuracy of compound formation energies with quantum Monte Carlo
• Resistivity size effect due to surface steps on ruthenium thin films computed with a realistic tight-binding model
• A full gap above the Fermi level: the charge density wave of monolayer VS2
• Pseudopotential contributions to the quadrupole moment in charged periodic systems
• Signature of topological crystalline insulating behavior in new B2X2Zn (X=Ir, Rh, Co) compound from first-principles Computation
• Importance of bond exchange in MnC structural stability and half-metallic ferromagnetism: a comprehensive density functional benchmark study
• Robust Aluminum Nitride Passivation of Silicon Carbide with Near-Surface Quantum Emitters for Quantum Computing and Sensing Applications
• Super Moiré Domain Tessellations, Sliding Ferroelectricity, and Reconfigurable Quantum Dot Arrays in Twisted Trilayer Hexagonal Boron Nitride
• Stable electron-irradiated [1-${}^{13}$C]alanine radicals for clinically viable metabolic imaging with Dynamic Nuclear Polarization
• Efficient $GW$ band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides
• Magnetic Ni-N-Ni Centers in N-substituted NiO
• Importance of Non-Adiabatic Effects on Kohn Anomalies in 1D metals
• Interplay of magnetic states and hyperfine fields of iron dimers on MgO(001)
• Frustrated $J_1-J_2$ Diamond Lattice Antiferromagnet Co${}_2$Ti${}_3$O${}_8$ with a Vacancy-ordered Spinel Structure Synthesized via a Topochemical Reaction
• Direct Dark Matter searches with Metal Halide Perovskites
• Revealing the intrinsic electronic structure and complex fermiology of YRu2Si2 using angle-resolved photoemission spectroscopy
• Effective spin-orbit models using correlated first-principles wave functions
• Chiral Phonons Arising From Chirality-Selective Magnon-Phonon Coupling
• Ab initio study of orbital-selective superconductivity in $\gamma$-BiPd
• BCS superconductivity in ionic hydrides using chemical capacitor setup
• The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations
• On the breakdown of the Born-Oppenheimer approximation in LiH and LiD
• Character of Doped Holes in Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• General, Strong Impurity-Strength Dependence of Quasiparticle Interference
• Electron-phonon coupling in copper-substituted lead phosphate apatite
• Active Learning of a Neural Network Potential for Large-Scale Atomistic Simulations of Polymer Electrolyte Membranes
• Intercalation induced quasi-freestanding layer in TiSe${}_2$
• Asymmetry and coverage dependence in two-pulse correlation measurements of CO photodesorption from Pd(111): Insights from theory
• Fragment-orbital-dependent spin fluctuations in the single-component molecular conductor [Ni(dmdt)${}_2$]
• First-principles evidence for conventional superconductivity in a quasicrystal approximant
• Wafer-Scale Single-Crystalline Monolayer Graphene
• Modeling high-order harmonic generation in quantum dots using a real-space tight-binding approach
• Elucidating the Inter-system Crossing of the Nitrogen-Vacancy Center up to Megabar Pressures
• Effect of doping on the electronic structure, orbital-dependent renormalizations, and magnetic correlations in bilayer La${}_3$Ni${}_2$O${}_7$
• Observing the spatial and temporal evolution of exciton wave functions
• Nonlocal and nonlinear plasmonics in atomically thin heterostructures
• Photoemission angular distribution beyond the single wavevector description of photoelectron final states
• Topological $p_z$-wave nodal-line superconductivity with flat surface bands in the AH${}_x$Cr${}_3$As${}_3$ (A=Na, K, Rb, Cs) superconductors
• Assessing Orbital Optimization in Variational and Diffusion Monte Carlo
• Unlocking the Power of Orbital-Free Density Functional Theory to Explore the Electronic Structure Under Extreme Conditions
• Electronic Properties and Interlayer Interactions in Antimony Oxide Homo- and Heterobilayers
• Stacking-dependent magnetic ordering in bilayer ScI${}_2$
• Strain Effects on Auger-Meitner Recombination in Silicon
• Physical Pictures for Quasisymmetry in Crystals
• Zero Indirect Band Gap and Flat Bands in a Niobium Oxyiodide Cluster Material
• Correlation-driven origin of shallow electron pocket in Co${}_{1/3}$TaS${}_2$ revealed by ARPES and cluster perturbation theory
• Microscopic origin of Rashba coupling from first principles: Layer-resolved orbital asymmetry in transition metal dichalcogenides
• Pressure induced electronic band evolution and observation of superconductivity in the Dirac semimetal ZrTe5
• Phaseless auxiliary-field quantum Monte Carlo method with spin-orbit coupling
• Coherent Phonon-Driven Band Renormalizations in 1T${}^{\prime }$-MoTe${}_2$
• Ambient-Pressure Organic Dirac Electron State in $\alpha$-(BETS)${}_2$AuCl${}_2$
• Valley-dependent electron-phonon scattering in thermoelectric semimetal Ta${}_2$PdSe${}_6$
• Nitrogen-tailored quasiparticle energy gaps of polyynes
• Long-Lived Interlayer Excitons and Type-II Band Alignment in Janus MoTe2/CrSBr van der Waals Heterostructures
• Capturing nuclear quantum effects in high-pressure superconducting hydrides and ice with nuclear-electronic orbital theory
• Light-Induced Transient Polarization Reversal in Rhombohedrally Stacked Bilayer Transition Metal Dichalcogenides via an Electronic Mechanism
• Shaping Maximally Localized Wannier Functions via Discrete Adiabatic Transport
• Nonperturbative isotope effect on light-matter interaction in boron arsenide
• Generalized deformation potential and machine-learning approaches for electron-phonon coupling and thermoelectric transport in semiconductors
• First-principles study of the impact of As doping on the structural and electronic properties of MoS${}_2$ monolayer
• A systematic study of the valence electronic structure of cyclo(Gly-Phe), cyclo(Trp-Tyr) and cyclo(Trp-Trp) dipeptides in gas phase
• Local-moment magnetism in Mn-based pnictides
• Orbital Hybridization Induces Giant Cubic Rashba Effect at Cu/WO${}_3$ Interface
• Ah-SCDFT:A general approach for superconductivity with an-harmonic corrections
• Assessing the Influence of d-Orbital Radius on the Formation of Localized Photogenerated States in Corundum Metal Oxides
• Utilizing SciPy and other open source packages to provide a powerful API for materials manipulation in the Schrödinger Materials Suite
• First-principles predictions of carrier mobility with record accuracy using GW perturbation theory
• Electronic structure of folded hexagonal boron nitride
• Strongly Enhanced Charge-Density Waves and Correlated Insulating State in Atomically Thin 1$T$-TaS${}_2$
• Electron correlation in semiconductors and insulators via symbolic regression
• Elastic properties of cubic silicon carbide with Si vacancies
• Bridging ambient- and high-pressure superconductivity in La${}_2$LnNi${}_2$O${}_7$ films
• Magnetotransport in Topological Materials and Nonlinear Hall Effect via First-Principles Electronic Interactions and Band Topology
• Impact of the out-of-plane conductivity on spin transport evaluation in a van der Waals material
• SnAs: a 4K weak type-II superconductor with non-trivial band topology
• Two topological phases in exchange alternating spin-1 nanographene chains