Massively Multicore Parallelization of Kohn-Sham Theory

被引：21

作者：

Brown, Philip ^{[1
]}

Woods, Christopher ^{[1
]}

McIntosh-Smith, Simon ^{[2
]}

Manby, Frederick R. ^{[1
]}

机构：

[1] Univ Bristol, Sch Chem, Ctr Computat Chem, Bristol BS8 1TS, Avon, England

[2] ClearSpeed Technol Plc, Bristol BS34 8HP, Avon, England

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2008年 / 4卷 / 10期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1021/ct800261j

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 multicore parallelization of Kohn-Sham density functional theory is described, using an accelerator technology made by ClearSpeed Technology. Efficiently scaling parallelization over 2304 cores is achieved. To deliver this degree of parallelism, the Coulomb problem is reformulated to use Poisson density fitting with numerical quadrature of the required three-index integrals; extensive testing reveals negligible errors from the additional approximations.

引用

页码：1620 / 1626

页数：7

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