GPU Triggered Revolution in Computational Chemistry

BAO Jian-Zhang, 北京师范大学管理学院系统科学系, 北京 100875;,Department of Systems Science, School of Management, Beijing Normal University, Beijing 100875, P. R. China;, FENG Xin-Tian, YU Jian-Guo, 北京师范大学化学学院, 北京 100875,College of Chemistry, Beijing Normal University, Beijing 100875, P. R. China
2011 Wuli huaxue xuebao  
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,
more » ... 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.
doi:10.3866/pku.whxb20110830 fatcat:wjaordpiwreivjs5swj6ekcwdq