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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Contrastive Regularized MSE (CRMSE) corrects distribution-level failures of MSE-trained ML interatomic potentials on ethanol and aspirin from MD17 by penalizing spurious minima sampled from the model's own Langevin chains.
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.
Treating charge partition as the central state variable in accumulation layers produces a Helmholtz free energy and spectral path selection that yields universal master functions matching magnetocapacitance experiments.
A new algorithm applies Hubbard U corrections to electron-phonon g matrices via finite-displacement DFT+U, applied to 20% hole-doped LaNiO2 and strained RuO2, finding modest coupling increase insufficient for observed Tc in nickelates but stabilization and reduced coupling in ruthenates.
Machine-learning adaptive Slater-Koster tables in DFTB reach 95% band-structure accuracy across Ni-O compositions by assigning oxidation-state-specific parameters.
Hole doping at x ≈ 0.4 in La3-xSrxNi2O7 produces nearly perfect Fermi-surface nesting at Q = (π, π), raising the superconducting eigenvalue to experimentally accessible levels at ambient pressure.
Approximate functionals for the charge density expressed directly in terms of the Kohn–Sham potential, built from Lindhard response and Connector Theory, reproduce cubic helium densities qualitatively and improve systematically.
Contracting truncated spherical waves into NAOs via kinetic trace minimization produces systematically improvable basis sets with good accuracy and transferability for DFT properties in molecules and bulk systems.
Analytic stress for linear-scaling DFT with localized orbitals is derived, validated against exact diagonalization across six materials, and shown to support stable NPT molecular dynamics at modest density matrix ranges.
A new derivation via Ward identity confirms that orbital magnetization in interacting periodic crystals is exactly obtainable from the self-consistent Kohn-Sham eigenfunctions and eigenvalues of current density functional theory.
Meta-GGA functionals overestimate magnetic moments in bcc Cr and destabilize the incommensurate SDW relative to the commensurate AF state.
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.
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Contrastive Regularization of Machine Learning Potentials
Contrastive Regularized MSE (CRMSE) corrects distribution-level failures of MSE-trained ML interatomic potentials on ethanol and aspirin from MD17 by penalizing spurious minima sampled from the model's own Langevin chains.
-
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.
-
Thermodynamic Charge Partition in Accumulation-Layer Heterostructures
Treating charge partition as the central state variable in accumulation layers produces a Helmholtz free energy and spectral path selection that yields universal master functions matching magnetocapacitance experiments.
-
Hubbard-$U$-corrected electron-phonon interactions in strongly correlated materials via the finite-displacement method
A new algorithm applies Hubbard U corrections to electron-phonon g matrices via finite-displacement DFT+U, applied to 20% hole-doped LaNiO2 and strained RuO2, finding modest coupling increase insufficient for observed Tc in nickelates but stabilization and reduced coupling in ruthenates.
-
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.
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Nearly perfect Fermi surface nesting in hole-doped La$_3$Ni$_2$O$_7$ enables bulk superconductivity without pressure or strain
Hole doping at x ≈ 0.4 in La3-xSrxNi2O7 produces nearly perfect Fermi-surface nesting at Q = (π, π), raising the superconducting eigenvalue to experimentally accessible levels at ambient pressure.
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Designing explicit functionals for the charge density in terms of a potential
Approximate functionals for the charge density expressed directly in terms of the Kohn–Sham potential, built from Lindhard response and Connector Theory, reproduce cubic helium densities qualitatively and improve systematically.
-
Systematically Improvable Numerical Atomic Orbital Basis Using Contracted Truncated Spherical Waves
Contracting truncated spherical waves into NAOs via kinetic trace minimization produces systematically improvable basis sets with good accuracy and transferability for DFT properties in molecules and bulk systems.
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Stress calculation in linear scaling DFT: convergence and dynamics
Analytic stress for linear-scaling DFT with localized orbitals is derived, validated against exact diagonalization across six materials, and shown to support stable NPT molecular dynamics at modest density matrix ranges.
-
Ward identities and orbital magnetization in current density functional theory
A new derivation via Ward identity confirms that orbital magnetization in interacting periodic crystals is exactly obtainable from the self-consistent Kohn-Sham eigenfunctions and eigenvalues of current density functional theory.
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A first-principles study of bcc chromium beyond the generalized gradient approximation (GGA)
Meta-GGA functionals overestimate magnetic moments in bcc Cr and destabilize the incommensurate SDW relative to the commensurate AF state.