Correlated sampling in quantum Monte Carlo: A route to forces

被引：96

作者：

Filippi, C ^{[1
]}

Umrigar, CJ

机构：

[1] Natl Univ Ireland Univ Coll Cork, Dept Phys, Cork, Ireland

[2] Cornell Univ, Cornell Theory Ctr, Ithaca, NY 14853 USA

[3] Cornell Univ, Atom & Solid State Phys Lab, Ithaca, NY 14853 USA

来源：

PHYSICAL REVIEW B | 2000年 / 61卷 / 24期

关键词：

D O I：

10.1103/PhysRevB.61.R16291

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In order to find the equilibrium geometries of molecules and solids and to perform ab initio molecular dynamics, it is necessary to calculate the forces on the nuclei. We present a correlated sampling method to efficiently calculate numerical forces and potential energy surfaces in diffusion Monte Carlo. This method employs a coordinate transformation, earlier used in variational Monte Carlo, to greatly reduce the statistical error. Results are presented for first-row diatomic molecules.

引用

页码：R16291 / R16294

页数：4

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