Alternative linear-scaling methodology for the second-order Moller-Plesset perturbation calculation based on the divide-and-conquer method

被引：138

作者：

Kobayashi, Masato ^{[1
]}

Imamura, Yutaka ^{[1
]}

Nakai, Hiromi ^{[1
]}

机构：

[1] Waseda Univ, Sch Adv Sci & Engn, Dept Chem & Biochem, Tokyo 1698555, Japan

来源：

JOURNAL OF CHEMICAL PHYSICS | 2007年 / 127卷 / 07期

基金：

日本学术振兴会;

关键词：

D O I：

10.1063/1.2761878

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：

A new scheme for obtaining the approximate correlation energy in the divide-and-conquer (DC) method of Yang [Phys. Rev. Lett. 66, 1438 (1991)] is presented. In this method, the correlation energy of the total system is evaluated by summing up subsystem contributions, which are calculated from subsystem orbitals based on a scheme for partitioning the correlation energy. We applied this method to the second-order Moller-Plesset perturbation theory (MP2), which we call DC-MP2. Numerical assessment revealed that this scheme provides a reliable correlation energy with significantly less computational cost than the conventional MP2 calculation. (c) 2007 American Institute of Physics.

引用

页数：8

共 85 条

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