物理化学学报 >> 2003, Vol. 19 >> Issue (08): 742-746.doi: 10.3866/PKU.WHXB20030814

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自优化剩余函数量子Monte Carlo方法

黄宏新   

  1. 湖南师范大学化学系, 长沙　410081
  • 收稿日期:2002-12-27 修回日期:2003-04-03 发布日期:2003-08-15
  • 通讯作者: 黄宏新 E-mail:huanghongxin@etang.com

Self-optimizing Surplus Function Quantum Monte Carlo Approach

Huang Hong-Xin   

  1. Department of Chemistry, Hunan Normal University, Changsha　410081
  • Received:2002-12-27 Revised:2003-04-03 Published:2003-08-15
  • Contact: Huang Hong-Xin E-mail:huanghongxin@etang.com

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摘要： 提出剩余函数量子Monte Carlo的一个新算法，这是一个自优化和自改善的过程.与以前的算法相比，本算法中的试探函数的优化是在剩余函数方法中同步进行的，而不是在变分Monte Carlo计算之前.为了优化试探函数，使用一种改进了的速降法，这是一个步长能够自动调节，超线性收敛的优化技术.在这个算法中,还使用了一种新的相关函数，它满足电子与电子以及电子与核奇点条件.此方法已被用于计算H2、LiH、Li2、H2O分子的基态以及CH2的X 3B1态、1 1A1态和2 1A1态的能量值.

关键词: 剩余函数量子Monte Carlo方法, 自优化过程, 相关函数

Abstract: This paper proposes a novel surplus function quantum Monte Carlo algorithm, which is a self-optimizing and self-improving procedure. In contrast to previous procedure, the trial function is optimized synchronistically in the surplus function method, but not before the variational Monte Carlo computation. In order to optimize the trial function, an improved steepest descent technique is used, with the step size automatically adjusted to obtain a procedure, which converges superlinearly. The author also uses a novel correlation function, which has both the correct electron-electron and electron-nucleus cusp conditions. The method is employed to calculate the ground state energies of H2、LiH、Li2、H2O and the energy values of X 3B1 state, 1 1A1 state, and 2 1A1 state of CH2.

Key words: Surplus function quantum Monte Carlo approach, Self-optimizing procedure, Correlation function