Communication: Kohn-Sham theory for excited states of Coulomb systems

P. W. Ayers, M. Levy, Nagy

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

For obtaining individual excited-state energies and densities of Coulomb electronic systems, by means of an energy stationary principle, it was shown previously that there exists a universal functional of the density, FCoul[ρ], for the kinetic plus electron-electron repulsion part of the total energy. Here, we make knowledge of the existence of FCoul[ρ] practical for calculation by identifying T s Coul [ρ], the non-interacting kinetic energy component of FCoul[ρ], and by showing that T s Coul [ρ] may be computed exactly by means of orbitals that are obtained through a set of single-particle Kohn-Sham equations. Constraints for obtaining accurate approximations to the remaining unknown component of FCoul[ρ] are presented.

Original languageEnglish
Article number191101
JournalJournal of Chemical Physics
Volume143
Issue number19
DOIs
Publication statusPublished - Nov 21 2015

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ASJC Scopus subject areas

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

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