Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library

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Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library

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dc.contributor.author Olivares-Amaya, Roberto
dc.contributor.author Watson, Mark A.
dc.contributor.author Edgar, Richard G
dc.contributor.author Vogt, Leslie Ann
dc.contributor.author Shao, Yihan
dc.contributor.author Aspuru-Guzik, Alan
dc.date.accessioned 2011-11-14T14:43:24Z
dc.date.issued 2010
dc.identifier.citation Olivares-Amaya, Roberto, Mark A. Watson, Richard G. Edgar, Leslie Vogt, Yihan Shao, and Alán Aspuru-Guzik. 2010. Accelerating correlated quantum chemistry calculations using graphical processing units and a mixed-precision matrix multiplication library. Journal of Chemical Theory and Computation 6(1): 135-144. en_US
dc.identifier.issn 1549-9618 en_US
dc.identifier.uri http://nrs.harvard.edu/urn-3:HUL.InstRepos:5344469
dc.description.abstract Two new tools for the acceleration of computational chemistry codes using graphical processing units (GPUs) are presented. First, we propose a general black-box approach for the efficient GPU acceleration of matrix−matrix multiplications where the matrix size is too large for the whole computation to be held in the GPU’s onboard memory. Second, we show how to improve the accuracy of matrix multiplications when using only single-precision GPU devices by proposing a heterogeneous computing model, whereby single- and double-precision operations are evaluated in a mixed fashion on the GPU and central processing unit, respectively. The utility of the library is illustrated for quantum chemistry with application to the acceleration of resolution-of-the-identity second-order Møller−Plesset perturbation theory calculations for molecules, which we were previously unable to treat. In particular, for the 168-atom valinomycin molecule in a cc-pVDZ basis set, we observed speedups of 13.8, 7.8, and 10.1 times for single-, double- and mixed-precision general matrix multiply (SGEMM, DGEMM, and MGEMM), respectively. The corresponding errors in the correlation energy were reduced from −10.0 to −1.2 kcal mol\(^{-1}\) for SGEMM and MGEMM, respectively, while higher accuracy can be easily achieved with a different choice of cutoff parameter. en_US
dc.description.sponsorship Chemistry and Chemical Biology en_US
dc.language.iso en_US en_US
dc.publisher American Chemical Society en_US
dc.relation.isversionof doi:10.1021/ct900543q en_US
dash.license OAP
dc.title Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library en_US
dc.type Journal Article en_US
dc.description.version Accepted Manuscript en_US
dc.relation.journal Journal of Chemical Theory and Computation en_US
dash.depositing.author Aspuru-Guzik, Alan
dc.date.available 2011-11-14T14:43:24Z

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  • FAS Scholarly Articles [7103]
    Peer reviewed scholarly articles from the Faculty of Arts and Sciences of Harvard University

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