2 papers
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…
physics.chem-ph2023
Møller-Plesset and density-fixed adiabatic connections for a model diatomic system at different correlation regimes
Sara Giarrusso, Aurora Pribram-Jones
In recent years, Adiabatic Connection Interpolations developed within Density Functional Theory (DFT) have been found to provide satisfactory performances in the calculation of int…