Publication: Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units
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Date
2010
Published Version
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Publisher
Institute of Electrical and Electronics Engineers
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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.
Research Data
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.
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Keywords
chemistry, graphical processing units, quantum calculations
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