Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138
Computing in Science & Engineering, Volume 12, Issue 4, pp. 40-51
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.
December 17, 2010 by hgpu
