Parallelization of three-center electron repulsion integrals

被引：24

作者：

Calaminici, P ^{[1
]}

Domínguez-Soria, V ^{[1
]}

Geudtner, G ^{[1
]}

Hernández-Marín, E ^{[1
]}

Köster, A ^{[1
]}

机构：

[1] CINVESTAV, Dept Quim, Mexico City 07000, DF, Mexico

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2006年 / 115卷 / 04期

关键词：

DFT; parallelization; ERI; deMon; load balancing;

D O I：

10.1007/s00214-005-0005-0

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：

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.

引用

页码：221 / 226

页数：6

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