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Computing in Science & Engineering

Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units

Mark A. Watson, Roberto Olivares‐Amaya, Richard G. Edgar, Alán Aspuru‐Guzik

Published Mar 19, 2010• 45 citations
Publisher

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.

DOI
10.1109/mcse.2010.29

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Advances in computer hardware have pushed forward the size of chemical investigations that are accessible using quantum chemistry. However, because state-of-the-art quantum chemistry methods scale as N 5 - N7, the hardware advances can only take us so far. A key advance in the past decade has been the development of scalable (parallel) codes for highly correlated wavefunctions. Following a summary of the methods used in our approach to parallelism in GAMESS (General Atomic and Molecular Electronic Structure System), several applications that emphasize the efficiacy of scalable codes will be discussed. These include the prediction of potential new fuels, the study of new materials with desirable properties and the study of species of biological importance
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