Browsing Faculty of Arts and Sciences by Keyword "graphical processing units"
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Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units
(Institute of Electrical and Electronics Engineers, 2010)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. ... -
Accelerating Resolution-of-the-Identity Second Order Møller-Plesset Quantum Chemistry Calculations with Graphical Processing Units
(American Chemical Society, 2008)The modification of a general purpose code for quantum mechanical calculations of molecular properties (Q-Chem) to use a graphical processing unit (GPU) is reported. A 4.3x speedup of the resolution-of-the-identity ...