Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
Department of Chemistry and The Beckman Institute, University of Illinois, Urbana, Illinois 61801
Journal of Chemical Theory and Computation, Vol. 5, No. 4. (14 April 2009), pp. 1004-1015.
@article{ufimtsev2009quantum,
title={Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation},
author={Ufimtsev, I.S. and Martinez, T.J.},
journal={Journal of Chemical Theory and Computation},
volume={5},
number={4},
pages={1004–1015},
issn={1549-9618},
year={2009},
publisher={ACS Publications}
}
We demonstrate the use of graphical processing units (GPUs) to carry out complete self-consistent-field calculations for molecules with as many as 453 atoms (2131 basis functions). Speedups ranging from 28? to 650? are achieved as compared to a mature third-party quantum chemistry program (GAMESS) running on a traditional CPU. The computational organization used to construct the Coulomb and exchange operators is discussed. We also present results using three GPUs in parallel, combining coarse and fine-grained parallelism.
November 21, 2010 by hgpu
