Accelerating resolution-of-the-identity second-order Moller-Plesset quantum chemistry calculations with graphical processing units

被引：130

作者：

Vogt, Leslie ^{[1
]}

Olivares-Amaya, Roberto ^{[1
]}

Kermes, Sean ^{[1
,2
]}

Shao, Yihan ^{[3
]}

Amador-Bedolla, Carlos ^{[1
,4
]}

Aspuru-Guzik, Alan ^{[1
]}

机构：

[1] Harvard Univ, Dept Chem & Biol Chem, Cambridge, MA 02138 USA

[2] Rensselaer Polytech Inst, Dept Comp Sci, Troy, NY 12180 USA

[3] Q Chem Inc, Pittsburgh, PA 15213 USA

[4] Univ Nacl Autonoma Mexico, Dept Quim Teor, Fac Quim, Mexico City 04510, DF, Mexico

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2008年 / 112卷 / 10期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1021/jp0776762

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 modification of a general purpose code for quantum mechanical calculations of molecular properties (Q-Chem) to use a graphical processing unit (GPU) is reported. A 4.3x speedup of the resolution-of-the-identity second-order Moller-Plesset perturbation theory (RI-MP2) execution time is observed in single point energy calculations of linear alkanes. The code modification is accomplished using the compute unified basic linear algebra subprograms (CUBLAS) library for an NVIDIA Quadro FX 5600 graphics card. Furthermore, speedups of other matrix algebra based electronic structure calculations are anticipated as a result of using a similar approach.

引用

页码：2049 / 2057

页数：9

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