Solving the GP93 inverse problem yields a semilocal exchange factor with hydrogenic exactness and a -1/r tail that, when switched by kinetic-energy and Laplacian indicators, recovers Rydberg-like bound states in s-shell atoms where PBE and SCAN bind none.
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31 Pith papers cite this work. Polarity classification is still indexing.
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A new Wannier-type construction of local vibrational modes in periodic systems yields interpretable bond strengths and shows phonon dispersion contributions to those strengths.
Dynamical pseudopotentials with sum-over-poles representation reproduce all-electron scattering over wide energy ranges and enable a consistent many-body treatment of all-electron atoms, pseudo-atoms, and solids.
A fully ab initio spin-lattice dynamics framework integrated into VASP recovers correct magnetic ground states from random starts in four materials and supplies better training data for magnetic machine-learning potentials.
The study finds evidence that local inversion symmetry breaking at domain walls in LaAlO3 enables anharmonic coupling between A1g and Eg phonons, observed via cross-peaks in 2D Raman-THz spectroscopy.
Photoexcitation of SnSe nucleates higher-symmetry semi-metallic phase domains within 200 fs, producing phase heterogeneity that suppresses long-range charge transport at high fluences.
The study identifies a previously unreported 1×2 surface reconstruction on β-Ga₂O₃(001) formed by paired GaO₄ tetrahedra that remains stable across wide oxygen and gallium chemical potential ranges and matches experimental STEM images.
An LLM pipeline with fresh-context sessions and literature calibration produces a publication-grade manuscript with three substantive findings on altermagnetic piezomagnetism from a corpus of 11,083 papers.
High-throughput DFT screening of the MC3D database finds ~440 non-magnetic semiconductors that exhibit photoinduced magnetization under linearly polarized pulses via exchange-driven instability, with chemical trends identified.
A new UHV preparation reveals that the rotated dense Ag(2) phase at graphene/SiC has distinct bands and dopes the graphene more strongly than the epitaxial Ag(1) phase.
Machine learning molecular dynamics of 8000-atom SiCN systems shows progressive nucleation of carbon domains forming graphene-like sheets from the amorphous matrix during thermal processing.
Machine-learning adaptive Slater-Koster tables in DFTB reach 95% band-structure accuracy across Ni-O compositions by assigning oxidation-state-specific parameters.
Hole polarons trap stably on oxygen 2p orbitals with -0.65 eV energy and 0.32 eV migration barrier while excess electrons do not self-trap on niobium in rhombohedral NaNbO3.
Charge self-consistent eDMFT with uniform U=6 eV for metals and U=10 eV for insulators yields spectral functions in excellent agreement with photoemission experiments across ABO3 compounds (A=Ca,Sr,La; B=V-Ni).
A DF+RDMF/ACA method reduces RDMFT complexity via real-space Coulomb partitioning and adaptive bath clustering, stabilizing the bent structure of C3O2 in agreement with spectroscopy unlike PBE.
Janus MP2S3Se3 monolayers exhibit valley-contrasting spin textures with Ising-type at K valleys and Weyl plus Rashba at Gamma, plus valley-dependent anomalous Hall currents and optical selectivity that are tunable by strain.
In FeSe, in-plane uniaxial compression after nematic suppression induces a Lifshitz transition via Se pz-Fe dx2-y2 band crossing along Gamma-Z, increasing electronic dimensionality and suppressing superconductivity unlike out-of-plane compression.
Raman spectra of NbTe4 reveal 25 low-temperature phonon modes and a warming-rate-dependent hysteretic transition between commensurate and incommensurate CDW phases at 45 K and 90 K.
A single coupled-perturbed Kohn-Sham calculation replaces 6N DFT runs to obtain unbiased VMC forces that are more consistent with the potential energy surface and closer to CCSD(T) reference values than bare VMC forces.
Sparse-volume Grüneisen interpolation reconstructs QHA Gibbs free energies with sub-meV/atom errors for simple solids using only 3 phonon volume points, achieving 6-9x speedup.
Physical exact conditions (LDA limit and gradient expansion) regularize empirical XC functionals so they avoid overfitting surface binding energies and retain competitive accuracy for dissociative chemisorption barriers.
Oxygen-centered hole polaron formation is energetically preferred over formal Fe4+ in Fe acceptor doped BaTiO3 under oxidizing conditions, limiting Fermi level shifts.
DFT calculations indicate the rhombohedral β-Cu₂Se is a Dirac semimetal with bulk Dirac points protecting surface Fermi arc states.
ARPES and XMCD data show Ti bands dominate the electronic structure of these kagome metals, with a small Ti magnetic moment induced in GdTi3Bi4 by proximity to Gd zigzag chains.
citing papers explorer
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Semilocal exchange functionals from the exact-exchange condition for the hydrogen atom: Hydrogenic exactness and recovery of Rydberg-like bound states
Solving the GP93 inverse problem yields a semilocal exchange factor with hydrogenic exactness and a -1/r tail that, when switched by kinetic-energy and Laplacian indicators, recovers Rydberg-like bound states in s-shell atoms where PBE and SCAN bind none.
-
Bond strengths in solids computed from a Wannier-type construction of local vibrational modes
A new Wannier-type construction of local vibrational modes in periodic systems yields interpretable bond strengths and shows phonon dispersion contributions to those strengths.
-
Dynamical pseudopotentials
Dynamical pseudopotentials with sum-over-poles representation reproduce all-electron scattering over wide energy ranges and enable a consistent many-body treatment of all-electron atoms, pseudo-atoms, and solids.
-
A Fully Ab-Initio Spin-Lattice Dynamics Framework for Magnetic Materials
A fully ab initio spin-lattice dynamics framework integrated into VASP recovers correct magnetic ground states from random starts in four materials and supplies better training data for magnetic machine-learning potentials.
-
Anharmonic phonon coupling enabled by local inversion symmetry breaking at domain walls in ferroelastics
The study finds evidence that local inversion symmetry breaking at domain walls in LaAlO3 enables anharmonic coupling between A1g and Eg phonons, observed via cross-peaks in 2D Raman-THz spectroscopy.
-
Photoinduced phase heterogeneity and charge localization in SnSe
Photoexcitation of SnSe nucleates higher-symmetry semi-metallic phase domains within 200 fs, producing phase heterogeneity that suppresses long-range charge transport at high fluences.
-
$\beta$-Ga$_2$O$_3$(001) surface reconstructions from first principles and experiment
The study identifies a previously unreported 1×2 surface reconstruction on β-Ga₂O₃(001) formed by paired GaO₄ tetrahedra that remains stable across wide oxygen and gallium chemical potential ranges and matches experimental STEM images.
-
Grounded autonomous research: a fault-tolerant LLM pipeline from corpus to manuscript in frontier computational physics
An LLM pipeline with fresh-context sessions and literature calibration produces a publication-grade manuscript with three substantive findings on altermagnetic piezomagnetism from a corpus of 11,083 papers.
-
Ultrafast magnetization induced by linearly polarized pulses is widespread in nonmagnetic semiconductors
High-throughput DFT screening of the MC3D database finds ~440 non-magnetic semiconductors that exhibit photoinduced magnetization under linearly polarized pulses via exchange-driven instability, with chemical trends identified.
-
Phase-dependent electronic structure of two-dimensional Ag layers at the graphene/SiC interface
A new UHV preparation reveals that the rotated dense Ag(2) phase at graphene/SiC has distinct bands and dopes the graphene more strongly than the epitaxial Ag(1) phase.
-
Modeling phase separation in polymer-derived silicon carbonitride ceramics through extended machine learning molecular dynamics
Machine learning molecular dynamics of 8000-atom SiCN systems shows progressive nucleation of carbon domains forming graphene-like sheets from the amorphous matrix during thermal processing.
-
Adaptive Slater Koster Parameters: Crossing Oxidation States with Density Functional Tight Binding
Machine-learning adaptive Slater-Koster tables in DFTB reach 95% band-structure accuracy across Ni-O compositions by assigning oxidation-state-specific parameters.
-
First-principles investigation of small polarons in rhombohedral NaNbO$_{3}$
Hole polarons trap stably on oxygen 2p orbitals with -0.65 eV energy and 0.32 eV migration barrier while excess electrons do not self-trap on niobium in rhombohedral NaNbO3.
-
Systematic dynamical mean-field theory study of 3d perovskite oxides with uniform Coulomb interactions
Charge self-consistent eDMFT with uniform U=6 eV for metals and U=10 eV for insulators yields spectral functions in excellent agreement with photoemission experiments across ABO3 compounds (A=Ca,Sr,La; B=V-Ni).
-
Reducing the Complexity of Density-Matrix Functionals in a Real-Space-Decomposed DF+RDMF Scheme with the Adaptive Cluster Approximation
A DF+RDMF/ACA method reduces RDMFT complexity via real-space Coulomb partitioning and adaptive bath clustering, stabilizing the bent structure of C3O2 in agreement with spectroscopy unlike PBE.
-
Valley-contrasting Spin Textures in Janus Metal Phosphochalcogenides
Janus MP2S3Se3 monolayers exhibit valley-contrasting spin textures with Ising-type at K valleys and Weyl plus Rashba at Gamma, plus valley-dependent anomalous Hall currents and optical selectivity that are tunable by strain.
-
Uniaxial Compression-Induced Anisotropy and Electronic Dimensionality in the Iron-Based Superconductor FeSe
In FeSe, in-plane uniaxial compression after nematic suppression induces a Lifshitz transition via Se pz-Fe dx2-y2 band crossing along Gamma-Z, increasing electronic dimensionality and suppressing superconductivity unlike out-of-plane compression.
-
Raman scattering fingerprints of the charge density wave state in one-dimensional NbTe$_4$
Raman spectra of NbTe4 reveal 25 low-temperature phonon modes and a warming-rate-dependent hysteretic transition between commensurate and incommensurate CDW phases at 45 K and 90 K.
-
Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique
A single coupled-perturbed Kohn-Sham calculation replaces 6N DFT runs to obtain unbiased VMC forces that are more consistent with the potential energy surface and closer to CCSD(T) reference values than bare VMC forces.
-
An Efficient Method for Gibbs Free Energy Evaluation under Volume Compression
Sparse-volume Grüneisen interpolation reconstructs QHA Gibbs free energies with sub-meV/atom errors for simple solids using only 3 phonon volume points, achieving 6-9x speedup.
-
Physical exact conditions as regularizers for exchange-correlation in solids and surface chemistry
Physical exact conditions (LDA limit and gradient expansion) regularize empirical XC functionals so they avoid overfitting surface binding energies and retain competitive accuracy for dissociative chemisorption barriers.
-
Why hole polaron formation on oxygen is limiting the Fermi level in Fe acceptor doped BaTiO$_{3}$ under oxidizing conditions
Oxygen-centered hole polaron formation is energetically preferred over formal Fe4+ in Fe acceptor doped BaTiO3 under oxidizing conditions, limiting Fermi level shifts.
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Dirac Semimetal Phase in Rhombohedral $\beta -$Cu$_{2}$Se
DFT calculations indicate the rhombohedral β-Cu₂Se is a Dirac semimetal with bulk Dirac points protecting surface Fermi arc states.
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Revealing magnetism in the distorted kagome $R$Ti$_3$Bi$_4$ ($R$ = Nd, Sm, Gd) via ARPES and XMCD
ARPES and XMCD data show Ti bands dominate the electronic structure of these kagome metals, with a small Ti magnetic moment induced in GdTi3Bi4 by proximity to Gd zigzag chains.
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Twisted bilayer graphene from first-principles: structural and electronic properties
DFT study of relaxed twisted bilayer graphene structures and bands for twist angles down to 0.987 degrees, with good agreement to continuum models except for a small angle offset.
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Learning Thermoelectric Transport from Crystal Structures via Multiscale Graph Neural Network
TECSA-GNN predicts Seebeck coefficient and conductivity/relaxation-time ratios from crystal graphs plus composition descriptors, beating prior models and flagging three DFT-checked thermoelectric candidates.
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Dynamical control of Coulomb interactions and Hubbard bands in monolayer 1T-TaS$_2$
CDW amplitude modulates effective Hubbard U in 1T-TaS2, shifting bands and enabling a Mott-to-correlated-metal transition upon reduced distortion.
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Modelling the mean inner potential of alloyed and strained materials
The mean inner potential of alloyed and strained semiconductors is modeled as a linear interpolation of endpoint values rescaled by volume, matching DFT calculations to within ~2%.
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Dilute Magnetism and Edge-State Engineering in Monolayer SnO
DFT study finds TM doping induces localized moments and flat bands in SnO monolayer while nanoribbon edges show termination-dependent metallic or semiconducting behavior.
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Chirality in BaTiOCu$_4$(PO$_4$)$_4$
Antiferroically ordered electric toroidal dipole moments act as the order parameter for antiferroaxial rotations that produce chirality in BaTiOCu4(PO4)4, with overall chirality given by the composite of antipolar electric dipoles and toroidal dipoles.
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Phonon-driven tuning of exchange interactions in Y3Fe5O12
First-principles calculations map the effect of individual infrared-active phonon modes on the magnetic exchange parameters of Y3Fe5O12 via changes in Fe-O-Fe geometry.