Accelerating Resolution-of-the-Identity Second Order Møller-Plesset Quantum Chemistry Calculations with Graphical Processing Units
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CitationVogt, Leslie, Roberto Olivares-Amaya, Sean Kermes, Yihan Saho, Carlos Amador-Bedolla, and Alán Aspuru-Guzik. 2008. Accelerating resolution-of-the-identity second-order Møller-Plesset quantum chemistry calculations with graphical processing units. The Journal of Physical Chemistry 112(10): 2049-2057.
AbstractThe 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 Møller−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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