Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units

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Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units

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Title: Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units
Author: Watson, Mark A.; Olivares-Amaya, Roberto; Edgar, Richard G.; Arias, Tomás; Aspuru-Guzik, Alán

Note: Order does not necessarily reflect citation order of authors.

Citation: Watson, Mark A., Roberto Olivares-Amaya, Richard G. Edgar, Tomás Arias, and Alán Aspuru-Guzik. 2010. Accelerating correlated quantum chemistry calculations using graphical processing units. Computing in Science and Engineering 12(4): 40-51.
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Abstract: Graphical processing units are now being used with dramatic effect to accelerate quantum chemistry calculations. However, early work exposed challenges involving memory bottlenecks and insufficient numerical precision. This research effort addresses those issues, proposing two new tools for accelerating matrix multiplications of arbitrary size where single-precision accuracy is not enough.
Published Version: doi:10.1109/MCSE.2010.29
Terms of Use: This article is made available under the terms and conditions applicable to Open Access Policy Articles, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#OAP
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:8519264

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  • FAS Scholarly Articles [7106]
    Peer reviewed scholarly articles from the Faculty of Arts and Sciences of Harvard University
 
 

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