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    Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
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    Department of Chemistry and The Beckman Institute, University of Illinois, Urbana, Illinois 61801
    †Present address: Department of Chemistry, Stanford University, Stanford, CA 94305.
    * Corresponding author phone: (650) 736-8860; e-mail: [email protected]
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    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2009, 5, 4, 1004–1015
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    https://doi.org/10.1021/ct800526s
    Published March 6, 2009
    Copyright © 2009 American Chemical Society
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    Abstract

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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.

    Copyright © 2009 American Chemical Society

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    Cite this: J. Chem. Theory Comput. 2009, 5, 4, 1004–1015
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