Optimized norm-conserving Vanderbilt pseudopotentials

Abstract

Fully-nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the size of the plane-wave basis. A new formulation of the optimization is developed, including the ability to apply it to positive-energy atomic scattering states, and to enforce greater continuity in the pseudopotential. The generalization of norm-conservation to multiple projectors is reviewed and recast for the present purposes. Comparisons among the results of all-electron and one- and two-projector norm-conserving pseudopotential calculations of lattice constants and bulk moduli are made for a group of solids chosen to represent a variety of types of bonding and a sampling of the periodic table.

References in corpus (2)

• Pseudopotentials for high-throughput DFT calculations
• Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations

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• Electronic properties of bismuth nanostructures
• Optical and thermal characterization of a group-III nitride semiconductor membrane by microphotoluminescence spectroscopy and Raman thermometry
• Electronic, vibrational, and electron-phonon coupling properties in SnSe${}_2$ and SnS${}_2$ under pressure
• Oxidation states, Thouless' pumps, and non-trivial ionic transport in non-stoichiometric electrolytes
• InvDesFlow-AL: active learning-based workflow for inverse design of functional materials
• Superconductivity and strain-enhanced phase stability of Janus tungsten chalcogenide hydride monolayers
• Enhanced interlayer interactions in Ni-doped MoS${}_2$, and structural and electronic signatures of doping site
• High-temperature superconductivity in Li${}_2$AuH${}_6$ mediated by strong electron-phonon coupling under ambient pressure
• Random phase approximation with exchange for an accurate description of crystalline polymorphism
• Thermal neutron cross sections of amino acids from average contributions of functional groups
• Correlation-enhanced electron-phonon coupling and superconductivity in (Ba,K)SbO${}_3$ superconductors
• Two-dimensional weak-type topological insulators in inversion symmetric crystals
• Range-Separated Hybrid Functionals for Mixed-Dimensional Heterojunctions: Application to Phthalocyanines/MoS2
• $Ab$ $initio$ derivation and exact-diagonalization analysis of low-energy effective Hamiltonians for ${\beta }^{\prime }$-X[Pd(dmit)${}_2$]${}_2$
• Strain-induced activation of chiral-phonon emission in monolayer WS${}_2$
• Understanding High-Field Electron Transport Properties of Monolayer Transition Metal Dichalcogenides and Strain Effects
• Chemical-substitution-driven giant anomalous Hall and Nernst effects in magnetic cubic Heusler compounds
• Effects of quantum confinement on excited state properties of SrTiO${}_3$ from ab initio many-body perturbation theory
• Raman Study of Layered Breathing Kagome Lattice Semiconductor Nb3Cl8
• Polaronic Optical Transitions in Hematite ($\alpha -F{e}_2{O}_3$) Revealed by First-Principles Electron-Phonon Coupling
• Ferromagnetic kinetic exchange interaction in magnetic insulators
• Fast and robust all-electron density functional theory calculations in solids using orthogonalized enriched finite elements
• Diversity of Radial Spin Textures in Chiral Materials
• vdW-DF-ahcx: a range-separated van der Waals density functional hybrid
• Hot electron cooling in InSb probed by ultrafast time-resolved terahertz cyclotron resonance
• $GW$ study of pressure-induced topological insulator transition in group IV-tellurides
• Superconductivity of $\beta$-Gallium
• Large Enhancements in Optical and Piezoelectric Properties in Ferroelectric Zn1-xMgxO Thin Films through Engineering Electronic and Ionic Anharmonicities
• First-principles DFT + GW study of the Te antisite in CdTe
• Strain engineering of Janus transition metal dichalcogenide nanotubes: An ab intio study
• Intrinsic control of interlayer exciton generation rate in van der Waals materials via Janus layers
• Leveraging Electron-Phonon Interaction to Enhance Thermoelectric Power Factor in Graphene-Like Semimetals
• Molecular potentials for 2D molybdenum disulphide: transferability and performance
• Combining stochastic density functional theory with deep potential molecular dynamics to study warm dense matter
• Characterization of the Ammonium Bending Vibrations in Two-Dimensional Hybrid Lead-Halide Perovskites from Raman Spectroscopy and First-Principles Calculations
• Faster Exact Exchange in Periodic Systems using Single-precision Arithmetic
• Large shift current via in-gap and charge-neutral exciton excitations in BN nanotubes and single BN layer
• Substrate Effect on Excitonic Shift and Radiative Lifetime of Two-Dimensional Materials
• Variational Density Functional Perturbation Theory for Metals
• Light-Induced Nonthermal Phase Transition to the Topological Crystalline Insulator State in SnSe
• Isolated Flat Bands and Physics of Mixed Dimensions in a 2D Covalent Organic Framework
• Modeling the electronic structure of organic materials: A solid-state physicist's perspective
• IsoME: Streamlining High-Precision Eliashberg Calculations
• Ab initio analysis for initial process of Joule heating in semiconductors
• Electron correlations rule the phonon-driven instability in single layer TiSe${}_2$
• The Effect of Intra-Layer Bonding on Electron-Optical Phase Images of Few-Layer WSe2
• Dynamical exciton condensates in biased electron-hole bilayers
• Real-space formulation of the stress tensor for $\mathcal{O}(N)$ density functional theory: application to high temperature calculations
• Phonons in MoSe2/WSe2 van der Waals heterobilayer
• Charge transfer at hybrid inorganic-organic interfaces
• Controllable phase transitions between multiple charge density waves in monolayer 1T-VSe${}_2$ via doping and strain engineering
• Optical and electronic properties of colloidal CdSe Quantum Rings
• Topological and nodal superconductor kagome magnesium triboride
• A Unified Picture of Lattice Instabilities in Metallic Transition Metal Dichalcogenides
• GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code
• Giant electro-optic and elasto-optic effects in ferroelectric NbOI${}_2$
• Experimental demonstration of the suppression of optical phonon splitting in 2D materials by Raman spectroscopy
• First-principles Calculations of Raman and Infrared Spectroscopy For Phase Identification and Strain Calibration of Hafnia
• Excitonic topology and quantum geometry in organic semiconductors
• Theoretical investigation of twin boundaries in WO${}_3$: Structure, properties and implications for superconductivity
• Torsional strain engineering of transition metal dichalcogenide nanotubes: An ab initio study
• Electronic structure and superconductivity of the non-centrosymmetric Sn${}_4$As${}_3$
• Real spin and pseudospin topologies in the noncentrosymmetric topological nodal-line semimetal CaAgAs
• Effect of spin fluctuations on superconductivity in V and Nb: a first-principles study
• Dielectric screening at TMD:hBN interfaces: Monolayer-to-bulk transition, local-field effect, and spatial dependence
• Transition from band insulator to excitonic insulator via alloying Se into Monolayer TiS${}_3$: A Computational Study
• Benchmarking boron carbide equation of state using computation and experiment
• Towards temperature-induced topological phase transition in SnTe: A first principles study
• Colossal anomalous Hall and Nernst effect from the breaking of nodal-line symmetry in Cu2CoSn Weyl semimetal: A first-principles study
• Multiple Dirac Nodes and Symmetry Protected Dirac Nodal Line in Orthorhombic $\alpha$-RhSi
• PyCDFT: A Python package for constrained density functional theory
• Self-consistent electron lifetimes for electron-phonon scattering
• Effect of strain and many-body corrections on the band inversions and topology of bismuth
• Superconductivity in Te-deficient ZrTe${}_2$
• Accelerating the Convergence of Auxiliary-Field Quantum Monte Carlo inSolids with Optimized Gaussian Basis Sets
• Convert widespread paraelectric perovskite to ferroelectrics
• Deep Density: circumventing the Kohn-Sham equations via symmetry preserving neural networks
• Optical absorption and photoluminescence of single layer boron nitride from a first principles cumulant approach
• Ab initio modeling of superconducting alloys
• Defect properties of Sn- and Ge-doped ZnTe: Suitability for intermediate-band solar cells
• Accurate force-field methodology capturing atomic reconstructions in transition metal dichalcogenide moiré systems
• Cavity exciton-polaritons in two-dimensional semiconductors from first principles
• Accelerating superconductor discovery through tempered deep learning of the electron-phonon spectral function
• Vibrational and dielectric properties of monolayer transition metal dichalcogenides
• Nonlinear photoluminescence in gold thin films
• Computational protocol to evaluate electron-phonon interactions within density matrix perturbation theory
• First-Principles Framework for the Prediction of Intersystem Crossing Rates in Spin Defects: The Role of Electron Correlation
• Reliability of two Embedded Atom Models for the Description of Ag@Au Nanoalloys
• Robust and tunable Weyl phases by coherent infrared phonons in ZrTe${}_5$
• Higher-order topological and nodal superconducting transition-metal sulfides MS (M = Nb and Ta)
• Ultrafast broadband optical spectroscopy for quantifying subpicometric coherent atomic displacements in $WT{e}_2$
• Doubling of the superconducting transition temperature in ultra-clean wafer-scale aluminum nanofilms
• Infrared active phonons in monoclinic lutetium oxyorthosilicate
• Fundamental laws of chiral band crossings: local constraints, global constraints, and topological phase diagrams
• Lattice-matched heterojunctions between topological and normal insulators: A first-principles study
• Speciation of FeS and FeS${}_2$ by means of X-ray Emission Spectroscopy using a compact full-cylinder von Hamos spectrometer
• Electronic structure of water from Koopmans-compliant functionals
• Plasmon-Phonon Hybridization in Doped Semiconductors from First Principles
• Enhancement of quantum coherence in solid-state qubits via interface engineering
• Assessing the nature of nanoscale ferroelectric domain walls in lead titanate multilayers
• Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS${}_2$
• Optical signature for distinguishing between Mott-Hubbard, intermediate and charge-transfer insulators
• Surface Effects on Anisotropic Photoluminescence in One-Dimensional Organic Metal Halide Hybrids
• Microscopic Origin of the Electric Dzyaloshinskii-Moriya Interaction
• Spin contribution to the inverse Faraday effect of non-magnetic metals
• DFT+$U$ within the framework of linear combination of numerical atomic orbitals
• Implementation of Perdew-Zunger self-interaction correction in real space using Fermi-Löwdin orbitals
• Interlayer excitonic spectra of vertically stacked MoSe${}_2$/WSe${}_2$ heterobilayers
• Bulk Electronic Structure of Lanthanum Hexaboride (LaB6) by Hard X-ray Angle-Resolved Photoelectron Spectroscopy
• Polar morphologies from first principles: PbTiO${}_3$ films on SrTiO${}_3$ substrates and the $p(2\times \Lambda )$ surface reconstruction
• Fast, efficient, and accurate dielectric screening using a local, real-space approach
• Orientation-dependent electric transport and band filling in hole co-doped epitaxial diamond films
• Photoemission spectrum in paramagnetic FeO under pressure: towards an \textit{ab-initio} description
• Critical-point model dielectric function analysis of WO${}_3$ thin films deposited by atomic layer deposition techniques
• Resource estimations for the Hamiltonian simulation in correlated electron materials
• Comprehensive $ab$ $initio$ investigation of the phase diagram of quasi-one-dimensional molecular solids
• Spontaneous interlayer compression in commensurately stacked van der Waals heterostructures
• Observed Metallization of Hydrogen Interpreted as a Band Structure Effect
• Comparison of the canonical transformation and energy functional formalisms for ab initio calculations of self-localized polarons
• Large-scale DFT methods for calculations of materials with complex structures
• Role of chemical disorder in tuning the Weyl points in vanadium doped Co${}_2$TiSn
• Effects of spin-orbit coupling on the optical response of a material
• Improved proton-transfer barriers with van der Waals density functionals: Role of repulsive non-local correlation
• Efficient anisotropic Migdal-Eliashberg calculations with the Intermediate Representation basis and Wannier interpolation
• Transverse Peierls Transition
• Toward an accurate equation of state and B1-B2 phase boundary for magnesium oxide to TPa pressures and eV temperatures
• High-throughput screening of Weyl semimetals
• Stress effects on vibrational spectra of a cubic hybrid perovskite: A probe of local strain
• Microscopic origin of the excellent thermoelectric performance in n-doped SnSe
• Precise Radiative Lifetimes in Bulk Crystals from First Principles: The Case of Wurtzite GaN
• Helicity-dependent Ultrafast Photocurrents in Weyl Magnet Mn${}_3$Sn
• Electron Beam-Induced Nanopores in Bernal-Stacked Hexagonal Boron Nitride
• Berry Flux Diagonalization: Application to Electric Polarization
• Giant asymmetric proximity-induced spin-orbit coupling in twisted graphene/SnTe heterostructure
• Atomic Scale Measurement of Polar Entropy
• Ground-state properties of the narrowest zigzag graphene nanoribbon from quantum Monte Carlo and comparison with density functional theory
• Stability-superconductivity map for compressed Na-intercalated graphite
• On the bending of rectangular atomic monolayers along different directions: an ab initio study
• Quantum enhanced electric field mapping within semiconductor devices
• Elastic properties of Janus transition metal dichalcogenide nanotubes from first principles
• Asymmetric dynamical charges in two-dimensional ferroelectrics
• Population Analysis with Wannier Orbitals
• Dynamic short-range correlation in photoinduced disorder phase transitions
• Lattice dynamics and phase stability of rhombohedral antimony under high pressure
• DFT2kp: effective kp models from ab-initio data
• Generating and grading 34 Optimized Norm-Conserving Vanderbilt Pseudopotentials for Actinides and Super Heavy Elements in the PseudoDojo
• Nonlinear Hall effect from long-lived valley-polarizing relaxons
• Ab initio electron-lattice downfolding: potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials
• Comparative Study of Covalent and van der Waals CdS Quantum Dot Assemblies from Many-Body Perturbation Theory
• Torsional moduli of transition metal dichalcogenide nanotubes from first principles
• Ab initio calculations of spin-nonconserving exciton-phonon scattering in monolayer transition metal dichalcogenides
• LiV2O4: Hund-Assisted Orbital-Selective Mottness
• Tunable bulk photovoltaic effect in strained $\gamma$-GeSe
• Glassy Dynamics from First-Principles Simulations
• Uncertainty of DFT calculated mechanical and structural properties of solids due to incompatibility of pseudopotentials and exchange-correlation functionals
• First principles soft mode lattice dynamics of PbZr${}_{0.5}$Ti${}_{0.5}$O${}_3$ and shortcomings of the virtual crystal approximation
• Ab-initio investigation of finite size effects in rutile titania nanoparticles with semilocal and nonlocal density functionals
• Ultrafast all-optical manipulation of the charge-density-wave in VTe${}_2$
• Microscopic theory of ionic motion in solids
• $\text{Ab initio}$ derivation of effective Hamiltonian for La${}_2$CuO${}_4$/La${}_{1.55}$Sr${}_{0.45}$CuO${}_4$ heterostructure
• Substrate screening approach for quasiparticle energies of two-dimensional interfaces with lattice mismatch
• A first-principles investigation of the origin of superconductivity in TlBi${}_2$
• Algorithm for branching and population control in correlated sampling
• Electro-optic properties from ab initio calculations in two-dimensional materials
• Quasicrystal bulk and surface energies from density functional theory
• Thermal transport and thermoelectric properties of transition metal dichalcogenides Mo$X_2$ from first-principles calculation
• Ab initio Calculations in Atoms, Molecules, and Solids, Treating Spin-Orbit Coupling and Electron Interaction on Equal Footing
• Large cross-polarized Raman signal in CrI${}_3$: A first-principles study
• Stability of the tetragonal phase of BaZrO3 under high pressure
• Machine learning for accuracy in density functional approximations
• Velocity Saturation in La-doped BaSnO3 Thin Films
• Downfolding approaches to electron-ion coupling: Constrained density-functional perturbation theory for molecules
• Shaping terahertz waves using anisotropic shear modes in a van der Waals mineral
• Influence of hydrogen on electron-phonon coupling and intrinsic electrical resistivity in zirconium: a first-principles study
• Quantum fluctuations lead to glassy electron dynamics in the good metal regime of electron doped KTaO3
• Electron-phonon coupling in single-layer MoS2
• Electrical tuning of the magnetic properties of 2D magnets: the case of ${\mathrm{Cr}}_2{\mathrm{Ge}}_2{\mathrm{Te}}_6$
• Structure, Thermodynamics, and Raman Spectroscopy of Rhenium-Doped Bulk MoS${}_2$ from First Principles
• Resonant X-ray Emission and Valence-band Lifetime Broadening in LiNO${}_3$
• Pseudopotential Bethe-Salpeter calculations for shallow-core x-ray absorption near-edge structures: excitonic effects in Al2O3
• Ab initio calculation for electronic structure and optical property of tungsten carbide in a TiCN-based cermet for solar thermal applications
• Unveiling the hidden reaction kinetic network of carbon dioxide in supercritical aqueous solutions
• Assignment of excitonic insulators in \textit{ab initio} theories: the case of NiBr${}_2$
• Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low rank approximation of the dielectric matrix
• Three-dimensional description of vibration-assisted electron knock-on damage
• First-principles study on tunnel magnetoresistance effect with Cr-doped RuO${}_2$ electrode
• Magnetic surface reconstruction in the van-der-Waals antiferromagnet Fe${}_{1+x}$Te
• High Temperature Superconductivity in the Candidate Phases of Solid Hydrogen
• Plasmons in phosphorene nanoribbons
• Effects of self-consistent extended Hubbard interactions and spin-orbit couplings on energy bands of semiconductors and topological insulators
• First-principles study on the electrical resistivity in zirconium dichalcogenides with multi-valley bands: mode-resolved analysis of electron-phonon scattering
• Magnetic structures and electronic properties of cubic-pyrochlore ruthenates from first principles
• Fully filling-controlled pyrochlore ruthenates: emergent ferromagnetic-metal state and geometrical Hall effect
• Towards understanding the electronic structure of the simpler members of two-dimensional halide-perovskites
• Expediting hydrogen evolution through topological surface states on Bi2Te3
• Ab initio study on the electromechanical response of Janus transition metal dihalide nanotubes
• The tilted-plane structure of the energy of finite quantum systems
• Two-dimensional non-van der Waals niobium nitride nanosheets with high-temperature two-gap superconductivity
• Many-body perturbation theory vs. density functional theory: A systematic benchmark for band gaps of solids
• Gate-tunable imbalanced Kane-Mele model in encapsulated bilayer jacutingaite
• Symmetry-adapted closest Wannier modeling based on complete multipole basis set
• Improving the efficiency of $G_0{W}_0$ calculations with approximate spectral decompositions of dielectric matrices
• Structural modification of thin Bi(1 1 1) films by passivation and native oxide model
• Quantum Computation of Electronic Structure with Projector Augmented-Wave Method and Plane Wave Basis Set
• Layer-dependent Quasiparticle Electronic Structure of the P3HT:PCBM Interface from A First-Principles Substrate Screening $GW$ Approach
• Molecular Bond Engineering and Feature Learning for the Design of Hybrid Organic-Inorganic Perovskites Solar Cells with Strong Non-Covalent Halogen-Cation Interactions
• Atomic-layer-resolved composition and electronic structure of the cuprate Bi${}_2$Sr${}_2$CaCu${}_2$O${}_{8+\delta }$ from soft x-ray standing-wave photoemission
• Gate control of spin-layer-locking FETs and application to monolayer LuIO
• Converting topological insulators into topological metals within the tetradymite family
• GPU-Accelerated Solution of the Bethe-Salpeter Equation for Large and Heterogeneous Systems
• Hydrogen diffusion in garnet: insights from atomistic simulations
• Room temperature multiferroicity in a transition metal dichalcogenide
• Superconductivity and strong anharmonicity in novel Nb-S phases
• The type-I antiferromagnetic Weyl semimetal InMnTi${}_2$
• Ab initio many-body photoemission theory of transverse energy distribution of photoelectrons: PbTe(111) as a case study with experimental comparisons
• Migration barriers for diffusion of As and P atoms in InP and InAs via vacancies and interstitial atoms
• Nonperturbative self-consistent electron-phonon spectral functions and transport
• BerryEasy: A GPU enabled python package for diagnosis of nth-order and spin-resolved topology in the presence of fields and effects
• A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides
• 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
• Proximity-induced spin-orbit coupling in phosphorene on a WSe${}_2$ monolayer
• Exciton Shift Currents: DC Conduction with Sub-bandgap Photo Excitations
• Electric-field independent spin-orbit coupling gap in hBN-encapsulated bilayer graphene
• Prediction of High Temperature Superconductivity in C2/c-24 Solid Hydrogen
• Optical absorption spectroscopy probes water wire and its ordering in a hydrogen-bond network
• High-pressure II-III phase transition in solid hydrogen: Insights from state-of-the-art ab initio calculations
• Fused borophenes: a new family of superhard materials
• A complementary screening for quantum spin Hall insulators in 2D exfoliable materials
• Quantification of electronic asymmetry: chirality and axiality in solids
• Ab initio optical and energy loss spectra of transition metal monopnictides TaAs, TaP, NbAs, and NbP
• Switchable Skyrmion-Antiskyrmion Tubes in Rhombohedral BaTiO${}_3$ and Related Materials
• Ab initio extended Hubbard model of short polyenes for efficient quantum computing
• Treecode-accelerated Green Iteration for Kohn-Sham Density Functional Theory
• Probing the superconducting gap structure of ScRuSi via $\mu$SR and first-principles calculations
• Evolution of lattice, spin, and charge properties across the phase diagram of FeSe${}_{1-x}$S${}_x$
• Magnetic phases and zone-folded phonons in a frustrated van der Waals magnet
• Magnetic Multilayer Edges in Bernal-Stacked Hexagonal Boron Nitride
• Robust cross-chain surface interstitial electronic states and doping-enhanced superconductivity in monolayer $M_2$N ($M$= Ti, Zr, Hf) electrides
• Gauge theory of giant phonon magnetic moment in doped Dirac semimetals
• Phase Stability and Superconductivity in Hydrogenated and Lithiated Janus GaXS2 (X = Ga, In) Monolayers
• Decoding the DC and optical conductivities of disordered MoS${}_2$ films: an inverse problem
• Thermal topological phase transition in SnTe from \emph{ab-initio} calculations
• Anisotropic-strain-enhanced hole mobility in GaN by lattice matching to ZnGeN${}_2$ and MgSiN${}_2$
• Hydrostatic pressure control of the spin-orbit proximity effect, spin relaxation, and thermoelectricity in a phosphorene-WSe${}_2$ heterostructure
• Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
• Structural and electronic properties of solid molecular hydrogen from many-electron theories
• The Impact of Ionic Anharmonicity on Superconductivity in Metal-Stuffed B-C Clathrates
• Electron-phonon interaction contribution to the total energy of group IV semiconductor polymorphs: evaluation and implications
• Real-space density kernel method for Kohn-Sham density functional theory calculations at high temperature
• Nb-substitution suppresses the superconducting critical temperature of pressurized MoB${}_2$
• Proposal to improve Ni-based superconductors via enhanced charge transfer
• Intrinsic breakdown strength: theoretical derivation and first-principles calculations
• Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals
• Data analysis of $ab$ $initio$ effective Hamiltonians in iron-based superconductors $\unicode{x2014}$ Construction of predictors for superconducting critical temperature
• Thermal robustness of the quantum spin Hall phase in monolayer WTe${}_2$
• Lattice-distortion couplings in antiferroelectric perovskite $\mathrm{AgNb}{\mathrm{O}}_3$ and comparison with $\mathrm{PbZr}{\mathrm{O}}_3$
• Compressing Hamiltonians with ab initio downfolding for simulating strongly-correlated materials on quantum computers
• Strain, Anharmonicity and Finite-Size Effects on the Vibrational Properties of Linear Carbon Chains
• Quantum spin probe of single charge dynamics
• Nanoscale and Element-Specific Lattice Temperature Measurements using Core-Loss Electron Energy-Loss Spectroscopy
• Transferability of force fields for 2D silicon (silicene)
• Inverse Faraday effect in 3d, 4d, and 5d transition metals
• Proximity-enabled control of spin-orbit coupling in phosphorene symmetrically and asymmetrically encapsulated by WSe${}_2$ monolayers
• Titanium and titanium oxides at the K- and L-edges: validating theoretical calculations of X-ray absorption and X-ray emission spectra with measurements
• Ab initio investigation on structural stability and phonon-mediated superconductivity in 2D-hydrogenated M2X (M= Mo, V, Zr; X=C, N) MXene monolayer
• An effective model for the electronic and optical properties of stanene
• Ising superconductivity in noncentrosymmetric bulk NbSe2
• Computational and Experimental Investigation of Chiral and Achiral 2D Organic Lead Bromide Perovskites: Octahedral Distortions and Electronic and Optical Properties
• MPd5 kagome superconductors studied by density functional calculations
• Efficient First-Principles Framework for Overdamped Phonon Dynamics and Anharmonic Electron-Phonon Coupling in Superionic Materials
• Partitioning interatomic force constants for first-principles phonon calculations: Applications to NaCl, PbTiO${}_3$, monolayer CrI${}_3$, and twisted bilayer graphene
• Exploring the Impact of Ions on Oxygen K-Edge X-ray Absorption Spectroscopy in NaCl Solution using the GW-Bethe-Salpeter-Equation Approach
• Chemical vapor deposition growth of continuous monolayer antiferromagnetic CrOCl films
• Predominant Electronic Order Parameter for Structural Chirality -- Role of Spinless Electronic Toroidal Multipoles
• Electron-phonon vertex correction effect in superconducting H3S
• Phonon-limited carrier transport in the Weyl semimetal TaAs
• Ab-initio Van der Waals electrodynamics: polaritons and electron scattering from plasmons and phonons in BN-capped graphene
• Pressure-induced optical anisotropy of HfS${}_2$
• SPARC: Simulation Package for Ab-initio Real-space Calculations
• Crystal structures and high-temperature superconductivity in molybdenum-hydrogen binary system under high pressure
• Lattice dynamics in the conformational environment of multilayered hexagonal boron nitride (h-BN) conveys to peculiar infrared optical responses
• Anisotropy and Isotope Effect in Superconducting Solid Hydrogen
• Cubic C${}_{20}$: An intrinsic superconducting carbon allotrope
• Band gap renormalization, carrier mobility, and transport in Mg${}_2$Si and Ca${}_2$Si: \textit{Ab initio} scattering and Boltzmann transport equation study
• Predicting electronic screening for fast Koopmans spectral functional calculations
• Group Conductivity and Nonadiabatic Born Effective Charges of Disordered Metals, Warm Dense Matter, and Hot Dense Plasma
• Inhomogeneous Electric Fields for Precise Control and Displacement of Polar Textures
• Simulating optically-active spin defects with a quantum computer
• Implementation of the hybrid exchange-correlation functionals in the SIESTA code
• Hund flat band in a frustrated spinel oxide
• Universal excitonic superexchange in spin-orbit-coupled Mott insulators
• Approximations in first-principles volumetric thermal expansion determination
• Origin of interlayer exciton-phonon coupling in 2D heterostructures
• Subspace-Based Local Compilation of Variational Quantum Circuits for Large-Scale Quantum Many-Body Simulation
• Encoded probabilistic imaginary-time evolution on a trapped-ion quantum computer for ground and excited states of spin qubits
• Phonon Assisted Exciton Processes in Two-Dimensional Tungsten Monocarbide
• Ab initio based description of the unusual temperature increase of the electric field gradient at Ti sites in rutile TiO2
• Ferroelectric Properties and Topological Polar Textures of PbTiO${}_3$ from a Second-Principles Open-Source Interatomic Potential
• The pseudoatomic orbital basis: electronic accuracy and soft-mode distortions in ABO${}_3$ perovskites
• Strain dependence of the Bloch domain component in 180${}^{\circ }$ domains in bulk PbTiO${}_3$ from first-principles
• Quasiparticle Electronic Structure of Two-Dimensional Heterotriangulene-Based Covalent Organic Frameworks Adsorbed on Au(111)
• Comparative Analysis of Tight-Binding models for Transition Metal Dichalcogenides
• First-Principle Investigation Of Near-Field Energy Transfer Between Localized Quantum Emitters in Solids
• Dichotomy of saddle points in energy bands of a monolayer NbSe${}_2$
• Infrared spectroscopy study of kagome material CsTi${}_3$Bi${}_5$
• Assessing many-body methods on the potential energy surface of the (H${}_2$)${}_2$ hydrogen dimer
• Variational first-principles approach to self-trapped polarons
• Trigonal warping effects on optical properties of anomalous Hall materials
• Self-consistent random phase approximation and optimized hybrid functionals for solids
• Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity?
• Anisotropic Optical Conductivity Accompanied by a Small Energy Gap in One-Dimensional Thermoelectric Telluride Ta4SiTe4
• Anisotropic moiré band flattening in twisted bilayers of M-valley MXenes
• M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations
• A many-body perturbation theory approach to energy band alignment at the crystalline tetracene-silicon interface
• Coexistence of spontaneous polarization and superconductivity in hole-doped oxyhydrides ATiO_2H (A=K, Rb, Cs): first-principles study
• $C_2{C}_N$ as a 2 eV Single-Photon Emitter Candidate in Hexagonal Boron Nitride
• Strain-induced collapse of Landau Levels in real Weyl semimetals
• Formation of Micrometer-Sized Textured Hexagonal Silicon Crystals via Nanoindentation
• Shift photocurrent vortices from topological polarization textures
• Coexistence of charge density wave and field-tuned magnetic states in TmNiC${}_2$
• Pressure-induced topological changes in Fermi surface of two-dimensional molecular conductor
• Strengths and limitations of the adiabatic exact-exchange kernel for total energy calculations
• The maximal superconductivity in proximity to charge density wave quantum critical point in Cu${}_x$TiSe${}_2$
• The impact of stress on the electronic structure of phosphorus allotropes stacked on hexagonal boron nitride
• Charge Orders in Fully Intercalated Bilayer TaSe${}_2$: Dependence on Interlayer Stacking and Intercalation Sites
• Magnetic-field dependence of spin-phonon relaxation and dephasing due to g-factor fluctuations from first principles
• Quasi-one-dimensional Spin Dynamics in a Molecular Spin Liquid System
• Robust Ferrimagnetic Ground State and Suppressed Superconductivity in Two-Dimensional HC6
• Tunable electronic energy level alignment and exciton diversity in organic-inorganic van der Waals heterostructures
• How to choose efficiently the size of the Bethe-Salpeter Equation Hamiltonian for accurate exciton calculations on supercells
• Non-Enzymatic Graphene-Based Biosensors for Continuous Glucose Monitoring
• Oxidation of 2D electrenes: structural transition and the formation of half-metallic channels protected by oxide layers
• Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
• Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
• An unlikely route to low lattice thermal conductivity: small atoms in a simple layered structure
• Phonon-mediated superconductivity in transition-metal trioxides XO3 (X = Ru, Re, Os, Ir, Pt) under pressure
• Electron-phonon-dominated charge-density-wave fluctuations in TiSe${}_2$ accessed by ultrafast nonequilibrium dynamics
• Universal Chemical Formula Dependence of $Ab$ $Initio$ Low-Energy Effective Hamiltonian in Single-Layer Carrier Doped Cuprate Superconductors -- Study by Hierarchical Dependence Extraction Algorithm
• Vacancy-free cubic superconducting NbN enabled by quantum anharmonicity
• Ab initio study of angle-resolved electron reflection spectroscopy of few-layer graphene
• Guest-induced phase transition leads to polarization enhancement in MHyPbCl3
• Gapped-filtering for efficient Chebyshev expansion of the density projection operator
• The rich phase diagram of the prototypical iridate Ba${}_2$IrO${}_4$: Effective low-energy models and metal-insulator transition
• Tunable Topological Phase Transitions in a Piezoelectric Janus Monolayer
• Terahertz magneto-optical response in ferromagnetic Fe-Co-Al alloys
• Wannier Functions Dually Localized in Space and Energy
• Understanding electronic excited states in BiFeO${}_3$ via ab initio calculations and symmetry analysis
• Combined X-ray diffraction, electrical resistivity, and $ab$ $initio$ study of (TMTTF)${}_2$PF${}_6$ under pressure: implications to the unified phase diagram
• Selective incorporation of antimony into gallium nitride
• DFT+U+V Study of Magnetic Ordering in Single-Layer Pentahexoctite: Implications for Magnetic Device Platforms
• Theoretical study on the possibility of high $T_c$ s$\pm$-wave superconductivity in the heavily hole-doped infinite layer nickelates
• Cu-Doped KCl folded and unfolded band structure and optical properties studied by DFT calculations
• Oxygen sublattice disorder and valence state modulation in infinite-layer nickelate superlattices
• Pathways to crystal chirality An algorithm to identify new displacive chiral phase transitions
• Intersystem Crossing and Exciton-Defect Coupling of Spin Defects in Hexagonal Boron Nitride
• DiracBilinears.jl: A package for computing Dirac bilinears in solids
• Photoinduced phase transitions and lattice deformation in 2D NbOX${}_2$ (X=Cl, Br, I)
• Nonlocal electrodynamics of two-dimensional anisotropic magneto-plasmons
• Beyond-quasiparticle transport with vertex correction: self-consistent ladder formalism for electron-phonon interactions
• HTSC-2025: A Benchmark Dataset of Ambient-Pressure High-Temperature Superconductors for AI-Driven Critical Temperature Prediction
• Wavefunction textures in twisted bilayer graphene from first principles
• Strategies to search for two-dimensional materials with long spin qubit coherence time
• Visualizing Electronic Structure of Twisted Bilayer MoTe2 in Devices
• Theoretical prediction of Structural Stability and Superconductivity in Janus Ti2CSH MXene
• Comparison between first-principles supercell calculations of polarons and the ab initio polaron equations
• Stability, electronic disruption, and anisotropic superconductivity of hydrogenated trilayer metal tetraborides (MB${}_4$H; M=Be, Mg, Ca, Al)
• Discontinuous Galerkin discretization for quantum simulation of chemistry
• Nature of frontier quasi-particle states in nitrogen-base systems
• Twisted bilayer graphene from first-principles: structural and electronic properties
• Validation of constant mean free path and relaxation time approximations for metal resistivity: explicit treatment of electron-phonon interactions
• High-fidelity electronic structure and properties of InSb: $G_0{W}_0$ and Bayesian-optimized hybrid functionals and DFT+$U$ approaches
• Grid-Free Evaluation of Phonon-Limited Electronic Relaxation Times and Transport Properties
• Insulating moiré homobilayers lack a threefold symmetric second harmonic generation
• Origin of the charge density wave state in BaFe${}_2$Al${}_9$
• Construction of optimized tight-binding models using \textit{ab initio} Hamiltonian: Application to monolayer $2H$-transition metal dichalcogenides
• Magnetic-field-induced electronic instability of Weyl-like fermions in compressed black phosphorus
• Quantum Dynamics with the Parallel Transport Gauge
• Comment on "Ab initio calculation of the shift photocurrent by Wannier interpolation"
• INQ, a modern GPU-accelerated computational framework for (time-dependent) density functional theory
• Engineering the Electronic Structure of Two-Dimensional Materials with Near-Field Electrostatic Effects of Self-Assembled Organic Layers
• What can one learn about material structure given a single first-principles calculation?
• Vibrational Entropy Investigation in High Entropy Alloys
• Phonon Dispersion Calculation for Binary Alloys Using WDM Approach
• Computational design of a new layered superconductor LaOTlF2
• Rototranslational sum rules for nuclear dynamics via traveling pseudopotentials
• A polynomial Ansatz for Norm-conserving Pseudopotentials
• Design for telecom-wavelength quantum emitters in silicon based on alkali-metal-saturated vacancy complexes
• Many-body perturbation theory with hybrid density functional theory starting points accelerated by adaptively compressed exchange
• Towards a deeper fundamental understanding of (Al,Sc)N ferroelectric nitrides
• Electronic structure of liquid xenon in the context of light dark matter direct detection
• Ferroelectric Properties of van der Waals Chalcogenides: DFT perspective
• Dynamical Approach to Realize Room-Temperature Superconductivity in LaH${}_{10}$
• Dirac bilinears in condensed matter physics: Relativistic correction for observables and conjugate electromagnetic fields
• Possibilities for enhanced electron-phonon interactions and high-$T_c$ superconductivity in engineered bimetallic nano-structured superlattices
• Magnetism and Interlayer Bonding in Pores of Bernal-Stacked Hexagonal Boron Nitride
• Origins of the transformability of Nickel-Titanium shape memory alloys
• Optical representation of thermal nuclear fluctuation effect on band-gap renormalization
• First-principles study of bulk stacking, $J_{\mathrm{eff}}$ picture, magnetic Hamiltonian, $g$ factors, and structural distortions of $\alpha$-RuCl${}_3$
• The Isotope Effect and Critical Magnetic Fields of Superconducting YH${}_6$: A Migdal-Eliashberg Theory Approach
• Quantum geometry in low-energy linear and nonlinear optical responses of magnetic Rashba semiconductor (Ge,Mn)Te
• Suitability of available interatomic potentials for Sn to model its 2D allotropes
• Phonon-assisted carrier cooling in h-BN/graphene van der Waals heterostructures
• Ab initio study of Proximity-Induced Superconductivity in PbTe/Pb heterostructures
• Electrically tunable stacking domains and ferroelectricity in moiré superlattices
• Neural Canonical Transformations for Quantum Anharmonic Solids of Lithium
• Unraveling the role of disorder in the electronic structure of high entropy alloys
• Electro-optic effects in some sliding ferroelectrics
• Enhancement of the WS${}_2$ A${}_{1\text{g}}$ Raman Mode in MoS${}_2$/WS${}_2$ Heterostructures
• Reciprocal space temperature-dependent phonons method from ab-initio dynamics
• General ab initio framework for electronic-order-induced lattice-dynamics symmetry breaking
• Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parameters
• First-principles study of electronic and optical properties in 1-D oligomeric derivatives of telomestatin
• First-Principles Insights into Excitonic and Electron-Phonon Effects in van der Waals Heterostructures
• Optimized effective potential forces with the plane-wave and pseudopotential method
• Electron-Hole Separation Dynamics and Optoelectronic Properties of a PCE10:FOIC Blend
• New tool for extraction of ${}^{187}$Os Mössbauer parameters with biologically relevant detection sensitivity
• Resolving phonon-mediated superconducting pairing symmetries from first-principles calculation
• Chemical bonding in large systems using projected population analysis from real-space density functional theory calculations
• Competing charge density wave phases in YNiC2
• Positivity Preserving Density Matrix Minimization at Finite Temperatures via Square Root
• Nevanlinna Analytic Continuation for Migdal-Eliashberg Theory
• Finite-element methods for noncollinear magnetism and spin-orbit coupling in real-space pseudopotential density functional theory
• Effect of symmetry breaking on altermagnetism in CrSb and Formation of fragmented nodal curves
• Hexatic Phase in Covalent Two-Dimensional Silver Iodide
• Exact long-range dielectric screening and interatomic force constants in quasi-2D crystals
• Ab initio modeling of nonequilibrium dynamics in superconducting detectors and qubits
• A full gap above the Fermi level: the charge density wave of monolayer VS2
• Impact of Scattering on Phonon Behavior of Alloys
• Temperature-Dependent Collective Excitations in a Three-Dimensional Dirac System ZrTe${}_5$
• Tunable phononic coupling in excitonic quantum emitters
• Ab initio study of orbital-selective superconductivity in $\gamma$-BiPd
• Engineering correlated Dirac fermions and flat bands on SiC with transition-metal adatom lattices
• Origin of ferroelectric domain wall alignment with surface trenches in ultrathin films
• Layer-Resolved Many-Electron Interactions in Delafossite PdCoO2 from Standing-Wave Photoemission Spectroscopy
• Quantifying proximity-induced superconductivity from first-principles calculations
• Calculation of Berry curvature using nonorthogonal atomic orbitals
• Coupling between tilts and charge carriers at polar-nonpolar perovskite interfaces
• Two-level Chebyshev filter based complementary subspace method: pushing the envelope of large-scale electronic structure calculations
• Combined first-principles calculations of electron-electron and electron-phonon self-energies in condensed systems
• First-principles predictions of out-of-plane group IV and V dimers as high-symmetry high-spin defects in hexagonal boron nitride
• Origin of Ferroelectricity in Hafnia from Epitaxial Strain
• Transversal flexoelectric coefficients for fifty select atomic monolayers from first principles
• Temperature-Dependent Dielectric Function of Calcium Fluoride
• Stabilization of sliding ferroelectricity through exciton condensation
• Two topological phases in exchange alternating spin-1 nanographene chains
• Finding the temperature window for atomic layer deposition of ruthenium metal via efficient phonon calculations
• First-principles evidence for conventional superconductivity in a quasicrystal approximant
• Robust structural superlubricity of twisted graphene bilayer and domain walls between commensurate moiré pattern domains from first-principles calculations
• Defect-Mediated Phase Engineering of 2D Ag at the Graphene/SiC Interface
• Implementation of time-dependent Hartree-Fock in real space
• Non-adiabatic suppression of 3D excitonic screening in black phosphorus by mid-infrared pulses
• Procedures for assessing the stability of proposed topological materials
• Strain-triggered high-temperature superconducting transition in two-dimensional carbon allotrope
• Electronic structure theory of H${}_3$S: Plane-wave-like valence states, density-of-states peak and its guaranteed proximity to the Fermi level
• Parallel Transport Time-Dependent Density Functional Theory Calculations with Hybrid Functional on Summit
• Ambient-Pressure Organic Dirac Electron State in $\alpha$-(BETS)${}_2$AuCl${}_2$
• Phaseless auxiliary-field quantum Monte Carlo method with spin-orbit coupling
• A Unified Heterogeneous Implementation of Numerical Atomic Orbitals-Based Real-Time TDDFT within the ABACUS Package
• Interlayer coupling driven stabilization and superconductivity in bilayer CoTe${}_2$
• 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
• Electronic Coherence Evolution at the Nearly Commensurate Incommensurate CDW Boundary of 1T-TaS2
• Emergent surface resonance from charge density wave symmetry breaking in TiSe2
• Semiconductor Bloch equations in Wannier gauge with well-behaved dephasing
• Light-Induced Transient Polarization Reversal in Rhombohedrally Stacked Bilayer Transition Metal Dichalcogenides via an Electronic Mechanism
• Location of the liquid-vapor critical point in aluminum
• Symmetries in zero and finite center-of-mass momenta excitons
• Orbital Hybridization Induces Giant Cubic Rashba Effect at Cu/WO${}_3$ Interface
• Ah-SCDFT:A general approach for superconductivity with an-harmonic corrections
• Theory of tunnel magnetoresistance in magnetic tunnel junctions with hexagonal boron nitride barriers: mechanism and application to ferromagnetic alloy electrodes
• Assessing the Influence of d-Orbital Radius on the Formation of Localized Photogenerated States in Corundum Metal Oxides
• Ferroelectricity and antiferroelectricity in the BaS-PbS system with the rocksalt structure
• First-principles predictions of carrier mobility with record accuracy using GW perturbation theory
• Electron correlation in semiconductors and insulators via symbolic regression
• Bridging ambient- and high-pressure superconductivity in La${}_2$LnNi${}_2$O${}_7$ films
• Prediction of a layer nonlinear Hall effect in bilayer nonmagnetic or antiferromagnetic systems
• Magnetic anisotropy and magnetic ordering of transition-metal phosphorus trisulfides
• Spontaneous structural reconstructions and properties of ultrathin triangular ZnSe nanoplatelets
• Multi-Gap superconductivity in HgS under pressure
• Ab initio Approach to Collective Excitations in Excitonic Insulators
• Effect of superconductivity by Nb and V substitution in kagome CaPd5
• Investigation of plasmonic evolution of atomically size-selected Au clusters by electron energy loss spectrum--from solid state to molecular scale
• Symmetry-protected topological polarons
• Flipping of electronic spins in BiFeO${}_3$ via chiral $d-d$ excitations
• Formation of abiogenic hydrocarbons in supercritical fluids under Earth's upper mantle conditions
• Electron-phonon origins of unconventional resistivity in moderately correlated perovskite oxides
• Organic compounds in metallic hydrogen
• Computation of the expectation value of the spin operator ${\hat{S}}^2$ for the Spin-Flip Bethe-Salpeter Equation
• Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations
• Reflectance spectral studies of spark plasma sintered tungsten carbide pellet
• Transport properties of semimetallic transition metal dichalcogenides
• Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis
• Effect of pressure on the transport properties and thermoelectric performance of Dirac semimetal ZrTe5
• General, Strong Impurity-Strength Dependence of Quasiparticle Interference
• Theory of ab initio downfolding with arbitrary range electron-phonon coupling
• A Denser Hydrogen Inferred from First-Principles Simulations Challenges Jupiter's Interior Models