Kohn-Sham potentials for atomic multiplets

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

A systematic method of treating multiplets in the density functional theory is presented. An optimized potential method is introduced for the lowest-lying multiplets. A method proposed recently by the author is used to generalize the Krieger, Li and Iafrate (KLI) approximation for multiplets. The generalized exchange-only KLI exchange potential leads to results as good as the Hartree-Fock results. Inclusion of the simple local Wigner correlation results in an improvement only in the total energies, whereas the multiplet splitting becomes even worse. The multiplet separation can be approximated by a very simple expression containing the average density and the difference of the Kohn-Sham potentials.

Original languageEnglish
Pages (from-to)2841-2851
Number of pages11
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Volume32
Issue number12
DOIs
Publication statusPublished - Jun 28 1999

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Kohn-Sham potentials for atomic multiplets'. Together they form a unique fingerprint.

  • Cite this