Fractional-occupation-number based divide-and-conquer coupled-cluster theory

Takeshi Yoshikawa, Hiromi Nakai

    Research output: Contribution to journalArticle

    1 Citation (Scopus)

    Abstract

    We have extended the divide-and-conquer (DC) coupled-cluster with singles and doubles (CCSD) to a fractional occupation number (FON) formalism, denoted as FON-DC-CCSD, using the thermal Wick theorem. The motivation is to address the inconsistency in the treatment of orbital occupations between the DC-based Hartree–Fock and the DC-CCSD methods, which adopt the Fermi distribution function and the step function for orbital occupation, respectively. Numerical applications involving polyene chains and single-walled carbon nanotubes confirm that the proposed FON-DC-CCSD method reduces both energy errors and computational costs compared with the conventional DC-CCSD method.

    Original languageEnglish
    Pages (from-to)184-189
    Number of pages6
    JournalChemical Physics Letters
    Volume712
    DOIs
    Publication statusPublished - 2018 Nov 16

    ASJC Scopus subject areas

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

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