物理化学学报 >> 1997, Vol. 13 >> Issue (08): 706-711.doi: 10.3866/PKU.WHXB19970806

研究论文 上一篇    下一篇

用变分Monte Carlo方法处理分子

黄宏新,钟子宜,曹泽星   

  1. 湖南师范大学化学系，长沙 410081|厦门大学化学系，厦门 361005
  • 收稿日期:1996-12-23 修回日期:1997-03-31 发布日期:1997-08-15
  • 通讯作者: 黄宏新

Variational Monte Carlo Treatment of Molecules

Huang Hong-Xin,Zhong Zi-Yi,Cao Ze-Xing   

  1. Department of Chemistry,Hunan Normal University,Changsha 410081|Department of Chemistry,Xiemen University,Xiamen 361005
  • Received:1996-12-23 Revised:1997-03-31 Published:1997-08-15
  • Contact: Huang Hong-Xin

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摘要：

对变分量子Monte Carto方法提出了一种新算法：将传统的Hartree－Foek方法与量子Monte Carlo方法有机结合在一起；导出了“局部能”的解析式；使用了一种新的分子相关函数和新的随机数发生器。我们用这个新算法计算了H2、LiH、Li2、H2O、F2分子的基态和CH2分子的3B1、1A1态的能量．计算结果表明，这个新算法在精度和统计误差两个方面比一般VMC过程都要好得多．

关键词: 量子Monte Carlo方法, 相关函数, 局部能;随机数

Abstract:

A novel algorithm is outlined for the variational quantum Monte Carlo treatment of molecules. The quantum Monte Carlo method is combined organically with the conventional Hartree-Fock method in the algorithm. An analytical expression of the local energy is presented. A new form of trial wavefunction and a new generator of random numbers is also used. This new algorithm is used to compute the energies of the ground states for molecules H2, LiH, Li2, H2O,F2 and the states X3B1 and a1A1 of CH2, and calculated results show that this novel algorithm is much superior to the usual VMC in both accuracy and statistical error.

Key words: Quantum Monte Carlo method, Correltion function, Local energy;Randomnumber