| 量子Monte Carlo固定节面法对分子的研究 |
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| 引用本文： | 黄宏新. 量子Monte Carlo固定节面法对分子的研究[J]. 湖南师范大学自然科学学报, 1993, 0(1) |
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| 作者姓名： | 黄宏新 |
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| 作者单位： | 湖南师范大学化学系 |
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| 摘 要： | 用量子Monte Carlo固定节面法计算了CH_4和H_2O分子的基态能.获得了89%和60%的相关能.在计算中使用了一种新的试探函数,其行列式部分由以类氢函数为基的定域分子轨道组成.
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| 关 键 词： | 量子Monte Carlo方法 试探函数 随机数 |
FIXED-NODE QUANTUM MONTE CARLO FOR MOLECULES |
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| Huang Hongxing. FIXED-NODE QUANTUM MONTE CARLO FOR MOLECULES[J]. Journal of Natural Science of Hunan Normal University, 1993, 0(1) |
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| Authors: | Huang Hongxing |
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| Affiliation: | Huang Hongxing Department of Chemistry |
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| Abstract: | The ground state energies of CH_4 and H_2O were calculated by a fixed node quantum Monte Carlo method.It has recovered 89% and 60% of the correlation energy respectively.A novel tri-al function has been employed in the calculation,its determinant being composed of the localized molec-ular orbitals on the basis of the hydrogen-like functions. |
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| Keywords: | quantum Monte Carlo method trial function random |
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