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Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units
July/August 2010 (vol. 12 no. 4)
pp. 40-51
Mark Watson, Harvard University, Cambridge
Roberto Olivares-Amaya, Harvard University, Cambridge
Richard G. Edgar, Harvard University, Cambridge
Alan Aspuru-Guzik, Harvard University, Cambridge
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.

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Index Terms:
chemistry, quantum calculations, graphical processing units
Citation:
Mark Watson, Roberto Olivares-Amaya, Richard G. Edgar, Alan Aspuru-Guzik, "Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units," Computing in Science and Engineering, vol. 12, no. 4, pp. 40-51, July-Aug. 2010, doi:10.1109/MCSE.2010.29
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