Parallelization of multi-reference coupled-cluster method

被引：31
|
作者：
Piecuch, P [1 ]
Landman, JI
机构：
[1] Michigan State Univ, Dept Chem, E Lansing, MI 48824 USA
[2] Silicon Graph Inc, Farmington Hills, MI 48331 USA
来源：
PARALLEL COMPUTING | 2000年 / 26卷 / 7-8期
关键词：
multi-reference coupled-cluster method; state-universal coupled-cluster theory; shared-memory parallel systems; OpenMP directives; parallel efficiency;
D O I：
10.1016/S0167-8191(00)00019-3
中图分类号：
TP301 [理论、方法];
学科分类号：
081202 ;
摘要：
A parallel computer program performing orthogonally spin-adapted two-reference state-universal coupled-cluster calculations with singly and doubly excited clusters (SUCCSD) is described. It is demonstrated that a significant speedup of the SUCCSD calculations on shared-memory parallel systems having 16-32 CPUs can be achieved with relatively few changes in a serial code, if the OpenMP directives are used. The parallel efficiency of the SUCCSD calculations improves with the basis set. The results of parallel SUCCSD calculations for the low lying electronic states of simple quasi-degenerate molecular systems are reported. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：913 / 943
页数：31
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