A direct coupled cluster algorithm for massively parallel computers

被引：69

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.

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页码：1 / 11

页数：11

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