期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 112, 期 10, 页码 2049-2057出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp0776762
关键词
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资金
- Direct For Mathematical & Physical Scien
- Division Of Physics [0835713] Funding Source: National Science Foundation
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.
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