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Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

Ivan S. Ufimtsev, Todd J. Martinez
Department of Chemistry and The Beckman Institute, University of Illinois, Urbana, Illinois 61801
Journal of Chemical Theory and Computation, Vol. 5, No. 4. (14 April 2009), pp. 1004-1015.

@article{ufimtsev2009quantum,

   title={Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation},

   author={Ufimtsev, I.S. and Martinez, T.J.},

   journal={Journal of Chemical Theory and Computation},

   volume={5},

   number={4},

   pages={1004–1015},

   issn={1549-9618},

   year={2009},

   publisher={ACS Publications}

}

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We demonstrate the use of graphical processing units (GPUs) to carry out complete self-consistent-field calculations for molecules with as many as 453 atoms (2131 basis functions). Speedups ranging from 28? to 650? are achieved as compared to a mature third-party quantum chemistry program (GAMESS) running on a traditional CPU. The computational organization used to construct the Coulomb and exchange operators is discussed. We also present results using three GPUs in parallel, combining coarse and fine-grained parallelism.
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