Construction of orbital-specific hybrid functional by imposing the linearity condition for orbital energies in density functional theory

Yutaka Imamura, Rie Kobayashi, Hiromi Nakai

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    Abstract

    We propose a new scheme to construct an orbital-specific (OS) hybrid functional so as to satisfy the linearity condition that the second derivative of the total energy with respect to the occupation number in Kohn-Sham density functional theory (KS-DFT) is zero. Numerical assessment confirms that the orbital energies exhibit a significantly small fractional-occupation-number dependence for NH 3 molecule. The newly proposed OS hybrid functional accurately reproduces ionization potentials (IPs) of core and valence orbitals for molecules containing second and third row atoms in the sense of Koopmans' theorem.

    Original languageEnglish
    Title of host publicationProcedia Computer Science
    Pages1151-1156
    Number of pages6
    Volume4
    DOIs
    Publication statusPublished - 2011
    Event11th International Conference on Computational Science, ICCS 2011 - Singapore, Singapore
    Duration: 2011 Jun 12011 Jun 3

    Other

    Other11th International Conference on Computational Science, ICCS 2011
    CountrySingapore
    CitySingapore
    Period11/6/111/6/3

    Fingerprint

    Density functional theory
    Molecules
    Ionization potential
    Derivatives
    Atoms

    Keywords

    • Hybrid functional
    • Ionization potential
    • Linearity condition
    • Orbital-specific

    ASJC Scopus subject areas

    • Computer Science(all)

    Cite this

    Construction of orbital-specific hybrid functional by imposing the linearity condition for orbital energies in density functional theory. / Imamura, Yutaka; Kobayashi, Rie; Nakai, Hiromi.

    Procedia Computer Science. Vol. 4 2011. p. 1151-1156.

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    Imamura, Y, Kobayashi, R & Nakai, H 2011, Construction of orbital-specific hybrid functional by imposing the linearity condition for orbital energies in density functional theory. in Procedia Computer Science. vol. 4, pp. 1151-1156, 11th International Conference on Computational Science, ICCS 2011, Singapore, Singapore, 11/6/1. https://doi.org/10.1016/j.procs.2011.04.123
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