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

Takeshi Yoshikawa, Hiromi Nakai

    研究成果: Article

    2 被引用数 (Scopus)

    抄録

    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.

    本文言語English
    ページ(範囲)184-189
    ページ数6
    ジャーナルChemical Physics Letters
    712
    DOI
    出版ステータスPublished - 2018 11 16

    ASJC Scopus subject areas

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

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