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EnglishElectron 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.
| Titolo: | GPU-accelerated computation of electron transfer | |
| Autore/i: | HOEFINGER, SIEGFRIED; ACOCELLA, ANGELA; Pop S. C.; Narumi T.; Yasuoka K.; Beu T.; ZERBETTO, FRANCESCO | |
| Autore/i Unibo: | ||
| Anno: | 2012 | |
| Rivista: | ||
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1002/jcc.23082 | |
| 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. | |
| Data prodotto definitivo in UGOV: | 2013-06-27 09:36:08 | |
| Appare nelle tipologie: | 1.01 Articolo in rivista |
File in questo prodotto:
http://hdl.handle.net/11585/134710
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