6 citations · 6 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2024
Orbital Anatomy of Self-Interaction in Kohn-Sham Density Functional Theory
Samuel A. Slattery, Edward F. Valeev
Self-interaction is a fundamental flaw of practical Kohn-Sham Density Functional Theory (KS DFT) approximations responsible for numerous qualitative and even catastrophic shortcomi…
physics.chem-ph2024★ 6 cited
Revisiting Artifacts of Kohn-Sham Density Functionals for Biosimulation
Samuel A. Slattery, Jaden C. Yon, Edward F. Valeev
We revisit the problem of unphysical charge density delocalization/fractionalization induced by the self-interaction error of common approximate Kohn-Sham Density Functional Theory…