GPU‐accelerated computation of electron transfer

@article{Hfinger2012GPUacceleratedCO,
  title={GPU‐accelerated computation of electron transfer},
  author={Siegfried H{\"o}finger and Angela Acocella and Sergiu C. Pop and Tetsu Narumi and Kenji Yasuoka and Titus Adrian Beu and Francesco Zerbetto},
  journal={Journal of Computational Chemistry},
  year={2012},
  volume={33}
}
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… 
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