Spurious interactions, and their correction, in the ensemble-Kohn-Sham scheme for excited states

N. I. Gidopoulos*, P. G. Papaconstantinou, E. K.U. Gross

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

83 Scopus citations

Abstract

A new orbital functional, to be used in the ensemble OEP formalism, is proposed. The functional arises from the central observation that the same ensemble Hartree term contains an additional spurious (self-like) interaction of the ensemble KS potential.

Original languageAmerican English
Article number033003
Pages (from-to)033003/1-033003/4
JournalPhysical Review Letters
Volume88
Issue number3
StatePublished - 21 Jan 2002
Externally publishedYes

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