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

Takeshi Yoshikawa, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

3 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

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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