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

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

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dc.contributor.author Vogt, Leslie Ann
dc.contributor.author Olivares-Amaya, Roberto
dc.contributor.author Kermes, Sean
dc.contributor.author Shao, Yihan
dc.contributor.author Amador-Bedolla, Carlos
dc.contributor.author Aspuru-Guzik, Alan
dc.date.accessioned 2011-11-10T19:25:02Z
dc.date.issued 2008
dc.identifier.citation Vogt, Leslie, Roberto Olivares-Amaya, Sean Kermes, Yihan Saho, Carlos Amador-Bedolla, and Alán Aspuru-Guzik. 2008. Accelerating resolution-of-the-identity second-order Møller-Plesset quantum chemistry calculations with graphical processing units. The Journal of Physical Chemistry 112(10): 2049-2057. en_US
dc.identifier.issn 1089-5639 en_US
dc.identifier.uri http://nrs.harvard.edu/urn-3:HUL.InstRepos:5344183
dc.description.abstract 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 Møller−Plesset 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. 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/jp0776762 en_US
dash.license OAP
dc.subject quantum mechanical calculations en_US
dc.subject hardware based accelerations en_US
dc.subject graphical processing units en_US
dc.subject GPGPU en_US
dc.subject second order Møller-Plesset theory en_US
dc.subject MP2 resolution-of-the-identity approximation en_US
dc.subject RI-MP2 en_US
dc.title Accelerating Resolution-of-the-Identity Second Order Møller-Plesset Quantum Chemistry Calculations with Graphical Processing Units en_US
dc.type Journal Article en_US
dc.description.version Accepted Manuscript en_US
dc.relation.journal The Journal of Physical Chemistry en_US
dash.depositing.author Aspuru-Guzik, Alan
dc.date.available 2011-11-10T19:25:02Z

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  • FAS Scholarly Articles [6885]
    Peer reviewed scholarly articles from the Faculty of Arts and Sciences of Harvard University

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