title: GPU-accelerated computation of electron transfer.
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.
authors: Dipartimento di Chimica G. Ciamician, Università di Bologna, Via F. Selmi 2, 40126 Bologna, Italy. siegfried.hoefinger@unibo.it
authors: Siegfried
authors: S
authors: Höfinger
authors: Angela
authors: A
authors: Acocella
authors: Sergiu C
authors: SC
authors: Pop
authors: Tetsu
authors: T
authors: Narumi
authors: Kenji
authors: K
authors: Yasuoka
authors: Titus
authors: T
authors: Beu
authors: Francesco
authors: F
authors: Zerbetto
mesh_terms: D003196:Computer Graphics; D004579:Electron Transport; D011789:Quantum Theory