Methods for calculating forces within quantum Monte Carlo simulations

被引：30

作者：

Badinski, A. ^{[1
]}

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

Trail, J. R. ^{[1
,3
]}

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

[3] Japan Adv Inst Sci & Technol, Sch Informat Sci, Nomi, Ishikawa 9231292, Japan

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2010年 / 22卷 / 07期

基金：

英国工程与自然科学研究理事会;

关键词：

GROUND-STATE; DIPOLE-MOMENT; RANDOM-WALK; ALGORITHMS; PRINCIPLE; CHEMISTRY;

D O I：

10.1088/0953-8984/22/7/074202

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Atomic force calculations within the variational and diffusion quantum Monte Carlo methods are described. The advantages of calculating diffusion quantum Monte Carlo forces with the 'pure' rather than the 'mixed' probability distribution are discussed. An accurate and practical method for calculating forces using the pure distribution is presented and tested for the SiH molecule. The statistics of force estimators are explored and violations of the central limit theorem are found in some cases.

引用

页数：8

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