An ensemble Kohn-Sham exchange potential vx is proposed by cancellation of the ghost-interaction error with a fitting procedure using generalized KLI results. A coupled self-consistent search method is introduced instead of a simple fitting method. Accurate ensemble energies and densities are obtained with this model potential for the first two or three excited-state ensembles of Li, Be, Na, Mg, K, and Ca atoms.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry