Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units
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https://doi.org/10.1109/MCSE.2010.29Metadata
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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.Abstract
Graphical processing units are now being used with dramatic effect to accelerate quantumchemistry 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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