Linearity condition for orbital energies in density functional theory (IV): Determination of range-determining parameter

Yutaka Imamura, Rie Kobayashi, Hiromi Nakai

    Research output: Contribution to journalArticle

    4 Citations (Scopus)

    Abstract

    This study explores the determination of the range-determining parameter in the orbital-specific (OS) range-separated hybrid functional by the linearity condition for orbital energies. The OS range-separated hybrid functionals with the optimized range-determining parameters exhibit a less fractional-occupation- number electron dependence for orbital energies and successfully estimate ionization potentials for valence as well as inner valence and core orbitals in the sense of Koopmans' theorem.

    Original languageEnglish
    Pages (from-to)245-251
    Number of pages7
    JournalInternational Journal of Quantum Chemistry
    Volume113
    Issue number3
    DOIs
    Publication statusPublished - 2013 Feb 5

    Fingerprint

    Ionization potential
    Density functional theory
    linearity
    density functional theory
    orbitals
    Electrons
    energy
    valence
    functionals
    ionization potentials
    occupation
    theorems
    estimates
    electrons

    Keywords

    • Hartree-Fock exchange
    • linearity condition for orbital energies
    • orbital-specific hybrid functional
    • range separation

    ASJC Scopus subject areas

    • Condensed Matter Physics
    • Atomic and Molecular Physics, and Optics
    • Physical and Theoretical Chemistry

    Cite this

    Linearity condition for orbital energies in density functional theory (IV) : Determination of range-determining parameter. / Imamura, Yutaka; Kobayashi, Rie; Nakai, Hiromi.

    In: International Journal of Quantum Chemistry, Vol. 113, No. 3, 05.02.2013, p. 245-251.

    Research output: Contribution to journalArticle

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