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

被引：7
|
作者：
Yoshikawa, Takeshi [1 ]
Nakai, Hiromi [1 ,2 ,3 ]
机构：
[1] Waseda Univ, Sch Adv Sci & Engn, Dept Chem & Biochem, Shinjuku Ku, 3-4-1 Okubo, Tokyo 1698555, Japan
[2] Waseda Univ, Res Inst Sci & Engn, Shinjuku Ku, 3-4-1 Okubo, Tokyo 1698555, Japan
[3] Kyoto Univ, ESICB, Kyoto 6158520, Japan
来源：
CHEMICAL PHYSICS LETTERS | 2018年 / 712卷
关键词：
MOLECULAR-ORBITAL METHODS; ACCURATE CALCULATIONS; LARGE SYSTEMS; BASIS-SETS; FRAGMENTATION; DENSITY; ENERGY; IMPLEMENTATION; TEMPERATURE;
D O I：
10.1016/j.cplett.2018.09.056
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：184 / 189
页数：6
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