Generalized density functional theory for degenerate states

Á Nagy, S. Liu, L. Bartolloti

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

An extension of density functional theory is proposed for degenerate states. There are suitably selected basic variables beyond the subspace density. Generalized Kohn-Sham equations are derived. A direct method is proposed to ensure the fixed value of ensemble quantities. Then the Kohn-Sham equations are similar to the conventional Kohn-Sham equations. But the Kohn-Sham potential is different for different ensembles. A simple local expression is proposed for the correlation energy.

Original languageEnglish
Article number134107
JournalJournal of Chemical Physics
Volume122
Issue number13
DOIs
Publication statusPublished - Sep 12 2005

ASJC Scopus subject areas

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

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