Correlation energy density from ab initio first- and second-order density matrices: A benchmark for approximate functionals

Péter Süle, Oleg V. Gritsenko, Ágnes Nagy, Evert Jan Baerends

Research output: Contribution to journalArticle

33 Citations (Scopus)

Abstract

A procedure has been proposed to construct numerically the exchange-correlation ∈xc(r) and correlation ∈ c(r) energy densities of density functional theory using the correlated first- and second-order density matrices from ab initio calculations. ∈c(r) as well as its kinetic and potential components have been obtained for the two-electron He atom and H2 molecule. The way various correlation effects manifest themselves in the form of ∈c(r) has been studied. The ∈c(r) have been compared with some density functional local and gradient-corrected models ∈cmod(r). The investigation of the shape of the model energy densities ∈cmod(r) has been extended to the Be2 and F2 molecules and the corresponding correlation energies Ec have been calculated and discussed for a number of atomic and molecular systems. The results show the importance of a proper modeling of ∈c(r) in the molecular bond midpoint region.

Original languageEnglish
Pages (from-to)10085-10094
Number of pages10
JournalThe Journal of Chemical Physics
Volume103
Issue number23
DOIs
Publication statusPublished - 1995

ASJC Scopus subject areas

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

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