Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies

Yutaka Imamura, Rie Kobayashi, Hiromi Nakai

    Research output: Contribution to journalArticle

    2 Citations (Scopus)

    Abstract

    This study presents a numerical assessment of total energy related physical quantities estimated using the orbital-specific (OS) global and range-separated hybrid functionals, designed to satisfy the linearity condition for orbital energies (LCOE). The numerical assessment demonstrates that accurate evaluation of the reaction energies, reaction barrier, and dissociation curve can be achieved via the OS hybrid functional, for systems in which self-interaction is expected to be dominant. Therefore, the LCOE offers an accurate description of orbital energies as well as total energies for self-interaction dominant systems.

    Original languageEnglish
    Pages (from-to)1218-1225
    Number of pages8
    JournalJournal of Computational Chemistry
    Volume34
    Issue number14
    DOIs
    Publication statusPublished - 2013 May 30

    Fingerprint

    Density Functional
    Linearity
    Density functional theory
    Benchmark
    Energy
    Interaction
    Curve
    Evaluation
    Range of data
    Demonstrate

    Keywords

    • Hartree-Fock exchange
    • linearity condition for orbital energy
    • orbital-specific hybrid functional
    • total energy

    ASJC Scopus subject areas

    • Chemistry(all)
    • Computational Mathematics

    Cite this

    Linearity condition for orbital energies in density functional theory (III) : Benchmark of total energies. / Imamura, Yutaka; Kobayashi, Rie; Nakai, Hiromi.

    In: Journal of Computational Chemistry, Vol. 34, No. 14, 30.05.2013, p. 1218-1225.

    Research output: Contribution to journalArticle

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