3 papers
physics.chem-ph2025
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…
physics.chem-ph2024
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…
cond-mat.str-el2023
Exact Conditions for Ensemble Density Functional Theory
Thais R. Scott, John Kozlowski, Steven Crisostomo +2
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scal…