Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units

Mark Watson, Roberto Olivares-Amaya, Richard G. Edgar, Alan Aspuru-Guzik
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138
Computing in Science & Engineering, Volume 12, Issue 4, pp. 40-51


   title={Accelerating correlated quantum chemistry calculations using graphical processing units},

   author={Watson, M. and Olivares-Amaya, R. and Edgar, R.G. and Aspuru-Guzik, A.},

   journal={Computing in Science and Engineering},



   publisher={IEEE Computer Society}


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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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