高等学校化学学报

高等学校化学学报 ›› 1998, Vol. 19 ›› Issue (10): 1636.

• 论文 • 上一篇    下一篇

变分量子Monte Carlo的一个新算法

黄宏新1, 曹泽星2   

  1. 1. 湖南师范大学化学系, 长沙, 410081;
    2. 厦门大学化学系, 厦门, 361005
  • 收稿日期:1997-09-22 出版日期:1998-10-24 发布日期:1998-10-24
  • 通讯作者: 黄宏新,男,48岁,副教授.
  • 作者简介:黄宏新,男,48岁,副教授.
  • 基金资助:

    国家自然科学基金(批准号:29773036)资助课题.

A New Algorithm for Variational Quantum Monte Carlo Method

HUANG Hong-Xin1, CAO Ze-Xing2   

  1. 1. Department of Chemistry, Hunan Normal University, Changsha, 410081;
    2. Department of Chemistry, Xiamen University, Xiamen, 361005
  • Received:1997-09-22 Online:1998-10-24 Published:1998-10-24

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被引次数

2

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.

关键词: 变分量子Monte Carlo方法, 局域能, 方差极小化, 能级裂分

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.

Key words: Variational quantum Monte Carlo method, Local energy, Minimum variance, Energy splitting

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