Spurious Interactions, and Their Correction, in the Ensemble-Kohn-Sham Scheme for Excited States

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

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

We observe that the direct Coulomb (Hartree) term appearing in the ensemble-density-functional theory for excited states contains an unphysical (“ghost”) interaction which has to be corrected by the ensemble exchange and correlation functional. We propose a simple additive correction to the conventional ensemble exchange energy in the form of an orbital functional. By treating this corrected exchange energy functional self-consistently within the optimized effective potential method one finds a significant improvement of atomic excitation energies.

Original languageAmerican English
Pages (from-to)4
Number of pages1
JournalPhysical Review Letters
Volume88
Issue number3
DOIs
StatePublished - 2002
Externally publishedYes

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