Nodal Pulay terms for accurate diffusion quantum Monte Carlo forces

被引：11

作者：

Badinski, A. ^{[1
]}

Haynes, P. D. ^{[1
,2
]}

Needs, R. J. ^{[1
]}

机构：

[1] Univ Cambridge, Cavendish Lab, Condensed Matter Theory Grp, Cambridge CB3 0HE, England

[2] Univ London Imperial Coll Sci Technol & Med, Dept Phys, London SW7 2AZ, England

来源：

PHYSICAL REVIEW B | 2008年 / 77卷 / 08期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1103/PhysRevB.77.085111

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Exact expressions are derived for forces within the mixed and pure fixed-node diffusion quantum Monte Carlo (DMC) methods. These expressions include the "nodal terms" which arise from the discontinuity in the gradient of the DMC wave function at the nodal surface. We devise a practical scheme for estimating the nodal terms, and demonstrate that their inclusion leads to very accurate forces.

引用

页数：8

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