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physics.chem-ph2023★ 16 cited
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…
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…