Linearity condition for orbital energies in density functional theory (II): Application to global hybrid functionals

Yutaka Imamura, Rie Kobayashi, Hiromi Nakai

    Research output: Contribution to journalArticle

    21 Citations (Scopus)

    Abstract

    We have previously proposed the linearity condition for orbital energies (LCOE) in density functional theory for constructing orbital-specific exchange-correlation (XC) functionals and reported promising results in the case of range-separated functionals [24]. This Letter applies the LCOE to global hybrid functionals of which the OS Hartree-Fock exchange portions are determined by the LCOE. The numerical assessment demonstrates accurate descriptions of core and valence orbital energies for all global hybrid functionals. Thus, the LCOE is generally an effective and essential condition for constructing XC functionals.

    Original languageEnglish
    Pages (from-to)130-135
    Number of pages6
    JournalChemical Physics Letters
    Volume513
    Issue number1-3
    DOIs
    Publication statusPublished - 2011 Sep 6

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    functionals
    Density functional theory
    linearity
    density functional theory
    orbitals
    energy
    valence

    ASJC Scopus subject areas

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

    Cite this

    Linearity condition for orbital energies in density functional theory (II) : Application to global hybrid functionals. / Imamura, Yutaka; Kobayashi, Rie; Nakai, Hiromi.

    In: Chemical Physics Letters, Vol. 513, No. 1-3, 06.09.2011, p. 130-135.

    Research output: Contribution to journalArticle

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