Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units
Mark A. Watson, Roberto Olivares‐Amaya, Richard G. Edgar, Alán Aspuru‐Guzik · Computing in Science & Engineering · 2010
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.