Accelerating Resolution-of-the-Identity Second-Order Mller-Plesset Quantum Chemistry Calculations with Graphical Processing Units
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- 作者：Leslie Vogt ; Roberto Olivares-Amaya ; Sean Kermes ; Yihan Shao ; Carlos Amador-Bedolla ; Alá ; n Aspuru-Guzik
- 刊名：Journal of Physical Chemistry A
- 出版年：2008
- 出版时间：March 13, 2008
- 年：2008
- 卷：112
- 期：10
- 页码：2049 - 2057
- 全文大小：231K
- 年卷期：v.112,no.10(March 13, 2008)
- ISSN：1520-5215
文摘
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 M
ller-Plesset perturbation theory (RI-MP2) execution time is observed in single pointenergy calculations of linear alkanes. The code modification is accomplished using the compute unified basiclinear 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 asimilar approach.
ller-Plesset perturbation theory (RI-MP2) execution time is observed in single pointenergy calculations of linear alkanes. The code modification is accomplished using the compute unified basiclinear 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 asimilar approach.