Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (09): 2019-2026.doi: 10.3866/PKU.WHXB20110830

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GPU Triggered Revolution in Computational Chemistry

BAO Jian-Zhang1, FENG Xin-Tian2, YU Jian-Guo2   

  1. 1. Department of Systems Science, School of Management, Beijing Normal University, Beijing 100875, P. R. China;
    2. College of Chemistry, Beijing Normal University, Beijing 100875, P. R. China
  • Received:2011-04-15 Revised:2011-06-09 Published:2011-08-26
  • Contact: YU Jian-Guo
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20733002, 20873008, 21073014).

Abstract: Over the last 3 years, the use of graphics processing units (GPU) in general purpose computing has been increasing because of the development of GPU hardware and programming tools such as CUDA (compute unified device architecture). Here, we summarize the progress in algorithms and the corresponding software with regard to computational chemistry using GPU including quantum chemistry and molecular dynamics simulations in detail. We introduce and explore the newly developed TeraChem program, which is unique quantum chemical software and we discuss the algorithms, implementations, and functionality of the program. Finally, we give an optimistic outlook for the use of GPU in computational chemistry.

Key words: GPU, CUDA, Computational chemistry, Molecular dynamics, TeraChem


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