GPU-accelerated computation of electron transfer

Siegfried Höfinger, Angela Acocella, Sergiu C. Pop, Tetsu Narumi, Kenji Yasuoka, Titus Beu, Francesco Zerbetto

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)2351-2356
Number of pages6
JournalJournal of Computational Chemistry
Volume33
Issue number29
DOIs
Publication statusPublished - 2012 Nov 5

Keywords

  • CUBLAS
  • CUDA
  • GPU
  • electron transfer
  • time-dependent Schrödinger equation

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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