A direct coupled cluster algorithm for massively parallel computers

被引：68
|
作者：
Kobayashi, R [1 ]
Rendell, AP [1 ]
机构：
[1] AUSTRALIAN NATL UNIV,SUPERCOMP FACIL,CANBERRA,ACT 0200,AUSTRALIA
来源：
CHEMICAL PHYSICS LETTERS | 1997年 / 265卷 / 1-2期
关键词：
D O I：
10.1016/S0009-2614(96)01387-5
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 closed-shell coupled cluster program specially designed to run efficiently on massively parallel computers is presented. The input/output bottleneck present in an earlier implementation has been circumvented by solving the coupled cluster equations in a direct manner. Sample calculations on glycine, cytosine and serine have been run on the GRAY T3D and T3E. The results show good scalability up to 256 processors.
引用
收藏
页码：1 / 11
页数：11
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