Excited states in density functional theory

Research output: Contribution to journalArticle

52 Citations (Scopus)

Abstract

Density functional theory for a single excited state is presented using Kato's theorem and the concept of adiabatic connection. The degenerate case is also detailed. The optimized potential method is generalized. The generalized Krieger, Li, and Iafrate (KLI) approximation is derived.

Original languageEnglish
Pages (from-to)681-691
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume70
Issue number4-5
Publication statusPublished - 1998

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Excited states
Density functional theory
theorems
density functional theory
approximation
excitation

Keywords

  • Adiabatic connection
  • Excited states
  • Kato's theorem
  • Kli approximation
  • Optimized potential method

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Excited states in density functional theory. / Nagy, A.

In: International Journal of Quantum Chemistry, Vol. 70, No. 4-5, 1998, p. 681-691.

Research output: Contribution to journalArticle

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