Title
GPU-accelerated computation of electron transfer
Document Type
Article
Publication Date
11-5-2012
Abstract
Electron transfer is a fundamental process that can be studied with the help of computer simulation. The underlying quantum mechanical description renders the problem a computationally intensive application. In this study, we probe the graphics processing unit (GPU) for suitability to this type of problem. Time-critical components are identified via profiling of an existing implementation and several different variants are tested involving the GPU at increasing levels of abstraction. A publicly available library supporting basic linear algebra operations on the GPU turns out to accelerate the computation approximately 50-fold with minor dependence on actual problem size. The performance gain does not compromise numerical accuracy and is of significant value for practical purposes. © 2012 Wiley Periodicals, Inc.
Publication Title
Journal of Computational Chemistry
Recommended Citation
Höfinger, S.,
Acocella, A.,
Pop, S.,
Narumi, T.,
Yasuoka, K.,
Beu, T.,
&
Zerbetto, F.
(2012).
GPU-accelerated computation of electron transfer.
Journal of Computational Chemistry,
33(29), 2351-2356.
http://doi.org/10.1002/jcc.23082
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/3699