104 citations · 120 across the 7 of their papers we have counts for
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Enhancing molecular dynamics with equivariant machine-learned densities
Mihail Bogojeski, Muhammad R. Hasyim, Leslie Vogt-Maranto +3
Machine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving elect…
Ensemble Time-Dependent Density Functional Theory
Kimberly J. Daas, Steven Crisostomo, Kieron Burke
Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising altern…
Exchange-correlation energy from Green's functions
Steven Crisostomo, E. K. U. Gross, Kieron Burke
DFT calculations yield useful ground-state energies and densities, while Green's function techniques (such as ) are mostly used to produce spectral functions. From the Galitski…
Generalized Gradient Approximation Made Thermal
John Kozlowski, Dennis Perchak, Kieron Burke
Using the methodology of conditional-probability density functional theory, and several mild assumptions, we calculate the temperature-dependence of the Perdew-Burke-Ernzerhof (PBE…