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Accelerating Resolution-of-the-Identity Second-Order Moller-Plesset Quantum Chemistry Calculations with Graphical Processing Units

Leslie Vogt, Roberto Olivares-Amaya, Sean Kermes, Yihan Shao, Carlos Amador-Bedolla, Alan Aspuru-Guzik
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138
The Journal of Physical Chemistry A, Vol. 112, No. 10. (1 March 2008), pp. 2049-2057.

@article{vogt2008accelerating,

   title={Accelerating Resolution-of-the-Identity Second-Order Moller-Plesset Quantum Chemistry Calculations with Graphical Processing Units},

   author={Vogt, L. and Olivares-Amaya, R. and Kermes, S. and Shao, Y. and Amador-Bedolla, C. and Aspuru-Guzik, A. and others},

   journal={J. Phys. Chem. A},

   volume={112},

   number={10},

   pages={2049–2057},

   year={2008},

   publisher={ACS Publications}

}

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PMID: 18229900 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 MollerPlesset 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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