Citation: BAO Jian-Zhang, FENG Xin-Tian, YU Jian-Guo. GPU Triggered Revolution in Computational Chemistry[J]. Acta Physico-Chimica Sinica, ;2011, 27(09): 2019-2026. doi: 10.3866/PKU.WHXB20110830 shu

GPU Triggered Revolution in Computational Chemistry

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 Date: 15 April 2011
Available Online: 24 June 2011
Fund Project: 国家自然科学基金(20733002, 20873008, 21073014)资助项目 (20733002, 20873008, 21073014)

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 al rithms 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 al rithms, implementations, and functionality of the program. Finally, we give an optimistic outlook for the use of GPU in computational chemistry.
- GPU,
- CUDA,
- Computational chemistry,
- Molecular dynamics,
- TeraChem
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