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Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units

Andrey Asadchev, Veerendra Allada, Jacob Felder, Brett M. Bode, Mark S. Gordon and Theresa L. Windus
Department of Chemistry, Iowa State University, Ames, Iowa 50011
Journal of Chemical Theory and Computation, 2010, 6 (3), pp 696-704

@article{asadchev2010uncontracted,

   title={Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units},

   author={Asadchev, A. and Allada, V. and Felder, J. and Bode, B.M. and Gordon, M.S. and Windus, T.L.},

   journal={Journal of Chemical Theory and Computation},

   volume={6},

   number={3},

   pages={696–704},

   issn={1549-9618},

   year={2010},

   publisher={ACS Publications}

}

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An implementation is presented of an uncontracted Rys quadrature algorithm for electron repulsion integrals, including up to g functions on graphical processing units (GPUs). The general GPU programming model, the challenges associated with implementing the Rys quadrature on these highly parallel emerging architectures, and a new approach to implementing the quadrature are outlined. The performance of the implementation is evaluated for single and double precision on two different types of GPU devices. The performance obtained is on par with the matrix-vector routine from the CUDA basic linear algebra subroutines (CUBLAS) library.
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