Ab initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional

Ireneusz Grabowski, So Hirata, Stanislav Ivanov, Rodney J. Bartlett

Research output: Contribution to journalArticle

Abstract

An ab initio correlation density functional theory (DFT) calculation employing optimized effective potential many-body perturbation theory (OEP-MBPT) was performed. Self-consistent OEP-MBPT calculations were performed to achieve self-consistency between the exchange-correlation potential and orbitals. The correlation energies, total energies and the highest occupied orbital energies calculated by the OEP-MBPT were found to be accurate.

Original languageEnglish (US)
Pages (from-to)4415-4425
Number of pages11
JournalJournal of Chemical Physics
Volume116
Issue number11
DOIs
StatePublished - Mar 15 2002
Externally publishedYes

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ASJC Scopus subject areas

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

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