| 量子化学中有限元法的并行计算 |
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| 引用本文： | 陈飞武,黎乐民,陈志达. 量子化学中有限元法的并行计算[J]. 计算物理, 1998, 15(2): 211-217 |
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| 作者姓名： | 陈飞武 黎乐民 陈志达 |
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| 作者单位： | 1. 中国科学院生物物理所, 蛋白质工程室, 北京 100101;2. 北京大学稀土材料化学及应用国家重点实验室, 北京大学化学系 100871 |
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| 基金项目： | 本工作得到国家自然科学基金的资助 |
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| 摘 要： | 在有限元方法的框架下,将量子化学中的基组展开方法和普通有限元方法结合起来,提出了一个新方案。在曙光1000并行机上,采用新方案,计算了Li2、LiH、BH分子的基态总能量。新方案在相同计算量下,可获得比普通有限元方法高得多的精度。
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| 关 键 词： | 有限元方法 量子化学 Slater基函数 并行计算 |
| 收稿时间： | 1996-10-15 |
| 修稿时间： | 1997-09-05 |
PARALLEL COMPUTATION OF THE FINITE ELEMENT APPROACH IN QUANTUM CHEMISTRY |
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| Chen Feiwu,Li Lemin,Chen Zhida. PARALLEL COMPUTATION OF THE FINITE ELEMENT APPROACH IN QUANTUM CHEMISTRY[J]. Chinese Journal of Computational Physics, 1998, 15(2): 211-217 |
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| Authors: | Chen Feiwu Li Lemin Chen Zhida |
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| Affiliation: | 1. Protein Engineering Group, Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101;2. State Key Laboratory of Rare Earth Materials Chemistry and Applications, Department of Chemistry, Peking University, Beijing 100871 |
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| Abstract: | In the framework of finite element approach, a new calculation scheme is proposed through combining the conventional finite element approach and the basis set expansion method in quantum chemistry. Under the new scheme, total energies in the ground states for diatom molecules Li2, LiH, and BH are calculated on parallel computer DAWN1000. In comparison with the traditional finite element approach,it is found that the more accurate results can been obtained through the new scheme with same computational efforts. |
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| Keywords: | finite element approach quantum chemistry slater basis function parallel computation |
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