一种基于相干态随机网格的扩散蒙特卡罗方法。II. H₂ 电子态的六维模拟。

A version of diffusion Monte Carlo method based on random grids of coherent states. II. Six-dimensional simulation of electronic states of H2.

作者信息

Shalashilin Dmitrii V, Child Mark S

机构信息

Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford OX1 3QZ, United Kingdom.

出版信息

J Chem Phys. 2005 Jun 8;122(22):224109. doi: 10.1063/1.1926269.

DOI:10.1063/1.1926269

PMID:15974653

Abstract

We report a new version of the diffusion Monte Carlo (DMC) method, based on coherent-state quantum mechanics. Randomly selected grids of coherent states in phase space are used to obtain numerical imaginary time solutions of the Schrodinger equation, with an iterative refinement technique to improve the quality of the Monte Carlo grid. Accurate results were obtained, for the appropriately symmetrized two lowest states of the hydrogen molecule, by Monte Carlo sampling and six-dimensional propagation in the full phase space.

摘要

我们报告了一种基于相干态量子力学的扩散蒙特卡罗（DMC）方法的新版本。在相空间中随机选择相干态网格，用于获得薛定谔方程的数值虚时解，并采用迭代细化技术来提高蒙特卡罗网格的质量。通过蒙特卡罗采样和在全相空间中的六维传播，我们得到了氢分子两个最低能态经适当对称化后的精确结果。