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.
|Number of pages||6|
|Journal||Journal of Computational Chemistry|
|Publication status||Published - 2012 Nov 5|
- electron transfer
- time-dependent Schrödinger equation
ASJC Scopus subject areas
- Computational Mathematics