Communication

Kohn-Sham theory for excited states of Coulomb systems

P. W. Ayers, M. Levy, A. Nagy

Research output: Contribution to journalArticle

10 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
JournalThe Journal of Chemical Physics
Volume143
Issue number19
DOIs
Publication statusPublished - Nov 21 2015

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Excited states
communication
Electrons
Communication
Kinetic energy
excitation
Kinetics
energy
electrons
kinetic energy
orbitals
kinetics
approximation
electronics

ASJC Scopus subject areas

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

Cite this

Communication : Kohn-Sham theory for excited states of Coulomb systems. / Ayers, P. W.; Levy, M.; Nagy, A.

In: The Journal of Chemical Physics, Vol. 143, No. 19, 191101, 21.11.2015.

Research output: Contribution to journalArticle

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