Efficient Parallel Algorithm of Second-Order Moller-Plesset Perturbation Theory with Resolution-of-Identity Approximation (RI-MP2)

被引：61
|
作者：
Katouda, Michio [1 ]
Nagase, Shigeru [1 ]
机构：
[1] Natl Inst Nat Sci, Inst Mol Sci, Dept Theoret & Comptutat Mol Sci, Okazaki, Aichi 4448585, Japan
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2009年 / 109卷 / 10期
关键词：
RI-MP2; parallel algorithm; resolution-of-identity approximation; density fitting approximation; ELECTRONIC-STRUCTURE CALCULATIONS; MOLECULAR-ORBITAL METHODS; AUXILIARY BASIS-SETS; SELF-INTERACTION CORRECTION; MP2 ENERGY CALCULATIONS; GAUSSIAN-TYPE BASIS; INTEGRAL TRANSFORMATION; RI-CC2; CALCULATIONS; ORGANIC-MOLECULES; DISTRIBUTED-DATA;
D O I：
10.1002/qua.22068
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：
An efficient parallel algorithm is developed for second-order Moller-Plesset perturbation theory with the resolution-of-identity approximation of two-electron repulsion integrals (RI-MP2) to perform MP2 energy calculations of large molecules on distributed memory processors. Benchmark calculations are carried out for taxol (C47H51NO14), valinomycin (C54H90N6O18), and two-layer nanographene sheets (C96H24)(2),which show the high parallel efficiency of the developed algorithm. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chern 109: 2121-2130, 2009
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页码：2121 / 2130
页数：10
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