Imperial College London

Peter Haynes

Faculty of EngineeringDepartment of Materials

Head of Department of Materials
 
 
 
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Contact

 

+44 (0)20 7594 5158p.haynes Website CV

 
 
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Assistant

 

Miss Catherine Graham +44 (0)20 7594 3330

 
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Location

 

201BRoyal School of MinesSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Badinski:2010:7/074202,
author = {Badinski, A and Haynes, PD and Trail, JR and Needs, RJ},
doi = {7/074202},
journal = {J PHYS: CONDENS MATTER},
title = {Methods for calculating forces within quantum Monte Carlo simulations},
url = {http://dx.doi.org/10.1088/0953-8984/22/7/074202},
volume = {22},
year = {2010}
}

RIS format (EndNote, RefMan)

TY  - JOUR
AB - 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.
AU - Badinski,A
AU - Haynes,PD
AU - Trail,JR
AU - Needs,RJ
DO - 7/074202
PY - 2010///
SN - 0953-8984
TI - Methods for calculating forces within quantum Monte Carlo simulations
T2 - J PHYS: CONDENS MATTER
UR - http://dx.doi.org/10.1088/0953-8984/22/7/074202
UR - http://www.cmth.ph.ic.ac.uk/people/p.haynes/papers/paper32.html
UR - http://hdl.handle.net/10044/1/5821
VL - 22
ER -