Methods for calculating forces within quantum Monte Carlo simulations
File(s)JPhysCondensMatter22_074202.pdf (243.66 KB)
Accepted version
Author(s)
Badinski, A
Haynes, PD
Trail, JR
Needs, RJ
Type
Journal Article
Abstract
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.
Version
Accepted version
Date Issued
2010-02-24
Citation
J PHYS: CONDENS MATTER, 2010, 22 (7)
ISSN
0953-8984
Publisher
IOP PUBLISHING LTD
Journal / Book Title
J PHYS: CONDENS MATTER
Volume
22
Issue
7
Copyright Statement
© 2010 IOP Publishing Ltd.
Identifier
http://www.cmth.ph.ic.ac.uk/people/p.haynes/papers/paper32.html
Source Volume Number
22
Subjects
GROUND-STATE
DIPOLE-MOMENT
RANDOM-WALK
ALGORITHMS
PRINCIPLE
CHEMISTRY
Publication Status
Published
Article Number
074202