| GPU引发的计算化学革命 |
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| 引用本文： | 鲍建樟,丰鑫田,于建国.GPU引发的计算化学革命[J].物理化学学报,2011,27(9):2019-2026. |
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| 作者姓名： | 鲍建樟 丰鑫田 于建国 |
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| 作者单位： | 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 |
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| 摘 要： | 综述了图形处理器(GPU)在计算化学中的应用和进展.首先简单介绍了GPU在科学计算中应用的发展,然后分别详细讲述了迄今几个使用GPU和CUDA(compute unified device architecture,显卡厂商Nvidia推出的计算平台)开发工具设计的量子化学计算和分子动力学(MD)模拟的算法和程序,尤其对目前唯一完全使用GPU技术开发的量子化学计算软件TeraChem做了完备的介绍,包括算法、实现的细节和程序目前的功能.此外,本文还对GPU在计算化学上将会发挥的作用做出了极为乐观的展望.
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| 关 键 词： | GPU CUDA 计算化学 分子动力学 TeraChem |
| 收稿时间： | 2011-04-15 |
| 修稿时间： | 2011-06-24 |
GPU Triggered Revolution in Computational Chemistry |
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| BAO Jian-Zhang,FENG Xin-Tian,YU Jian-Guo.GPU Triggered Revolution in Computational Chemistry[J].Acta Physico-Chimica Sinica,2011,27(9):2019-2026. |
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| Authors: | BAO Jian-Zhang FENG Xin-Tian YU Jian-Guo |
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| Institution: | 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 |
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| 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 ... |
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| Keywords: | GPU CUDA Computational chemistry Molecular dynamics TeraChem |
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