An approximation to the ensemble Kohn-Sham exchange potential for excited states of atoms

F. Tasnádi, Á Nagy

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)4141-4147
Number of pages7
JournalJournal of Chemical Physics
Volume119
Issue number8
DOIs
Publication statusPublished - Aug 22 2003

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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