Parallelization of three-center electron repulsion integrals

被引：0
|
作者：
Patrizia Calaminici
Victor D. Domínguez-Soria
Gerald Geudtner
Elizabeth Hernández-Marín
Andreas M. Köster
机构：
[1] Avenida Instituto Politécnico Nacional,Departamento de Química, CINVESTAV
来源：
Theoretical Chemistry Accounts | 2006年 / 115卷
关键词：
DFT; Parallelization; ERI; deMon; Load balancing;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The parallelization of the three-center electron repulsion integrals arising from the variational fitting of the Coulomb potential is presented. A scheme for dynamical load balancing of the corresponding loop structure is discussed. The implementation in the density functional theory program deMon using the message passing interface is described. The efficiency of the parallelization is analyzed by selected benchmark calculations
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页码：221 / 226
页数：5
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