| 变分量子Monte Carlo的一个新算法 |
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| 引用本文： | 黄宏新,曹泽星.变分量子Monte Carlo的一个新算法[J].高等学校化学学报,1998,19(10):1636-1639. |
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| 作者姓名： | 黄宏新 曹泽星 |
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| 作者单位： | 1. 湖南师范大学化学系, 长沙, 410081;
2. 厦门大学化学系, 厦门, 361005 |
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| 摘 要： | 提出变分量子MonteCarlo(VMC)计算的新算法-极小化方差(MV)方法.它从局域能的内部结构出发,直接削减其波动以达到将VMC的方差减到极小的目的.给出了局域能的分析表达式,导出VMC的极小方差原理,并建立方差极小化的计算步骤.
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| 关 键 词： | 变分量子Monte Carlo方法 局域能 方差极小化 能级裂分 |
| 收稿时间： | 1997-09-22 |
A New Algorithm for Variational Quantum Monte Carlo Method |
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| HUANG Hong-Xin,CAO Ze-Xing.A New Algorithm for Variational Quantum Monte Carlo Method[J].Chemical Research In Chinese Universities,1998,19(10):1636-1639. |
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| Authors: | HUANG Hong-Xin CAO Ze-Xing |
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| Institution: | 1. Department of Chemistry, Hunan Normal University, Changsha, 410081;
2. Department of Chemistry, Xiamen University, Xiamen, 361005 |
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| Abstract: | Anew algorithm of the variational quantum Monte Carlo(VMC) calculations, called the minimum variance(MV) method, is reported in this paper. This algorithm takes the internal structure of a local energy as starting point, and directly reduces its fluctuation in order to make the variance decrease to the minimum. An analytical expression of the local energy is presented. |
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| Keywords: | Variational quantum Monte Carlo method Local energy Minimum variance Energy splitting |
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