Issue No. 04 - July/August (2010 vol. 12)
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/MCSE.2010.29
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.
chemistry, quantum calculations, graphical processing units
R. G. Edgar, R. Olivares-Amaya, A. Aspuru-Guzik and M. Watson, "Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units," in Computing in Science & Engineering, vol. 12, no. , pp. 40-51, 2010.