Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units

Authors:
Mark Watson;Roberto Olivares-Amaya;Richard G. Edgar;Alan Aspuru-Guzik
Affiliations:
Harvard University, Cambridge;Harvard University, Cambridge;Harvard University, Cambridge;Harvard University, Cambridge
Venue:
Computing in Science and Engineering
Year:
2010

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Abstract

Graphical processing units are now being used with dramatic effect to accelerate quantum chemistry applications. The authors give a brief introduction to electronic structure methods and describe their efforts to accelerate a correlated quantum chemistry code. They propose and analyze two new tools for accelerating matrix-multiplications where single-precision accuracy is insuffcient.