Graphical Processing Units for Quantum Chemistry

被引：160

作者：

Ufimtsev, Ivan S. ^{[1
]}

Martinez, Todd J. ^{[1
]}

机构：

[1] Univ Illinois, Dept Chem, Urbana, IL 61801 USA

来源：

COMPUTING IN SCIENCE & ENGINEERING | 2008年 / 10卷 / 06期

关键词：

Chemical analysis - Electronic structure - Graphics processing unit - Digital arithmetic - Quantum theory - Supercomputers;

D O I：

10.1109/MCSE.2008.148

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

The authors provide a brief overview of electronic structure theory and detail their experiences implementing quantum chemistry methods on a graphical processing unit. They also analyze algorithm performance in terms of floating-point operations and memory bandwidth, and assess the adequacy of single-precision accuracy for quantum chemistry applications.

引用

收藏

页码：26 / 34

页数：9

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