| 量子化学计算方法与GPU应用综述 |
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| 引用本文： | 朱砚. 量子化学计算方法与GPU应用综述[J]. 化学工程师, 2013, 0(12): 41-44 |
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| 作者姓名： | 朱砚 |
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| 作者单位： | 贵州大学化学与化工学院,贵州贵阳550025 |
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| 摘 要： | 本文从量子化学计算的诞生出发,简述了常用的3种计算方法的优缺点和适用范围;从量子化学计算与计算机技术的关联出发,介绍了量子化学计算处理器对量子化学计算的贡献,以及GPU引发的新一轮量子化学革命,最后对量子化学计算的前景做了展望。
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| 关 键 词： | 量子化学 计算 从头算方法 密度泛函理论 GPU |
Overview of computational methods in quantum chemistry and application of GPU |
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| ZHU Yan. Overview of computational methods in quantum chemistry and application of GPU[J]. Chemical Engineer, 2013, 0(12): 41-44 |
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| Authors: | ZHU Yan |
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| Affiliation: | ZHU Yan (School of Chemistry and Chemical Engineering, Guiyang Uniersity, Guiyang 55025, China) |
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| Abstract: | Beginning with the emerging of quantum chemical calculation, the merits and drawbacks of the common three calculation methods and their applicable ranges are briefly introduced. From the correlation of quantum chemical calculation with computer technology, CPU for quantum chemical calculation, their countribu- fions and a new revolution that may be aroused by GPU are discussed. Finally, the propeets for quantum chemical calculation are also discussed. |
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| Keywords: | quantum chemistry calculation ab initio method density functional theory GPU |
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