Generalized density functional theory for degenerate states

A. 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
JournalThe Journal of Chemical Physics
Volume122
Issue number13
DOIs
Publication statusPublished - 2005

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Density functional theory
density functional theory
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Generalized density functional theory for degenerate states. / Nagy, A.; Liu, S.; Bartolloti, L.

In: The Journal of Chemical Physics, Vol. 122, No. 13, 134107, 2005.

Research output: Contribution to journalArticle

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