The optimized effective potential method of density functional theory: Applications to atomic and molecular systems

T. Grabo*, E. K.U. Gross

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

57 Scopus citations

Abstract

Using the optimized effective potential method in conjunction with the semianalytical approximation due to Krieger, Li, and Iafrate, we performed fully self-consistent exact exchange-only density functional calculations for diatomic molecules with a fully numerical basis-set-free molecular code. The results are very similar to the ones obtained with the Hartree-Fock approach. Furthermore, we present results for ground states of positive atomic ions including correlation contributions in the approximation of Colle and Salvetti. It is found that the scheme performs significantly better than do conventional Kohn-Sham calculations.

Original languageAmerican English
Pages (from-to)95-110
Number of pages16
JournalInternational Journal of Quantum Chemistry
Volume64
Issue number1
DOIs
StatePublished - 1997
Externally publishedYes

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