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.
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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.
Explicit approximations for the charge density of inhomogeneous materials are constructed as functionals of the Kohn-Sham potential using the Lindhard response of the homogeneous electron gas, with accuracy improving on cubic helium as the level of approximation increases.
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.
Meta-GGA functionals overestimate magnetic moments in bcc Cr and destabilize the incommensurate SDW relative to the commensurate AF state.
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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.