Monte Carlo energy and variance-minimization techniques for optimizing many-body wave functions

被引：106

作者：

Kent, PRC ^{[1
]}

Needs, RJ ^{[1
]}

Rajagopal, C ^{[1
]}

机构：

[1] Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England

来源：

PHYSICAL REVIEW B | 1999年 / 59卷 / 19期

关键词：

D O I：

10.1103/PhysRevB.59.12344

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We investigate Monte Carlo energy and variance-minimization techniques for optimizing many-body wave functions. Several variants of the basic techniques are studied, including limiting the variations in the weighting factors that arise in correlated sampling estimations of the energy and its variance. We investigate the numerical stability to energy minimization. The characteristics of each method are studied using a noninteracting 64-electron model of crystalline silicon. While our main interest is in solid-state systems, the issues investigated are relevant to Monte Carlo studies of atoms, molecules, and solids. We identify a robust and efficient variance-minimization scheme for optimizing wave functions for large systems. [S0163-1829(99)06919-2].

引用

页码：12344 / 12351

页数：8

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