TY - JOUR
T1 - Fractional-occupation-number based divide-and-conquer coupled-cluster theory
AU - Yoshikawa, Takeshi
AU - Nakai, Hiromi
N1 - Funding Information:
Some of the presented calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, Institutes of Natural Sciences (NINS). This study was supported by the program “Elements Strategy Initiative to Form Core Research Center” of the Ministry of Education, Culture, Sports, Science and Technology (MEXT).
Publisher Copyright:
© 2018 Elsevier B.V.
PY - 2018/11/16
Y1 - 2018/11/16
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2018.09.056
DO - 10.1016/j.cplett.2018.09.056
M3 - Article
AN - SCOPUS:85054455067
SN - 0009-2614
VL - 712
SP - 184
EP - 189
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -