GPU-accelerated computation of electron transfer

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Department of Physics


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.

Publisher's Statement

© 2012 Wiley Periodicals, Inc. Publisher’s version of record: https://doi.org/10.1002/jcc.23082

Publication Title

Journal of Computational Chemistry