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
@article{watson2010accelerating,
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},
issn={1521-9615},
year={2010},
publisher={IEEE Computer Society}
}
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
