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GPU‐accelerated computation of electron transfer
Author(s) -
Höfinger Siegfried,
Acocella Angela,
Pop Sergiu C.,
Narumi Tetsu,
Yasuoka Kenji,
Beu Titus,
Zerbetto Francesco
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23082
Subject(s) - computer science , graphics processing unit , computation , computational science , graphics , linear algebra , abstraction , general purpose computing on graphics processing units , parallel computing , profiling (computer programming) , computer graphics , cuda , algorithm , computer graphics (images) , programming language , mathematics , geometry , philosophy , epistemology
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.