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GPU Triggered Revolution in Computational Chemistry
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,
doi:10.3866/pku.whxb20110830
fatcat:wjaordpiwreivjs5swj6ekcwdq