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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…
cond-mat.str-el2021
Lies My Teacher Told Me About Density Functional Theory: Seeing Through Them with the Hubbard Dimer
Kieron Burke, John Kozlowski
Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 sc…