Graphical Processing Units for Quantum Chemistry
University of Illinois at Urbana-Champaign
Computing in Science & Engineering In Computing in Science & Engineering, Vol. 10, No. 6. (17 October 2008), pp. 26-34
@article{ufimtsev2008graphical,
title={Graphical Processing Units for Quantum Chemistry},
author={Ufimtsev, I.S. and Mart{‘i}nez, T.J.},
journal={Computing in Science & Engineering},
volume={10},
number={6},
pages={26–34},
issn={1521-9615},
year={2008},
publisher={IEEE}
}
The authors provide a brief overview of electronic structure theory and detail their experiences implementing quantum chemistry methods on a graphical processing unit. They also analyze algorithm performance in terms of floating-point operations and memory bandwidth, and assess the adequacy of single-precision accuracy for quantum chemistry applications.
December 10, 2010 by hgpu
