Imperial College London

Peter Haynes

Faculty of EngineeringDepartment of Materials

Head of Department of Materials
 
 
 
//

Contact

 

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

 
 
//

Assistant

 

Miss Catherine Graham +44 (0)20 7594 3330

 
//

Location

 

201BRoyal School of MinesSouth Kensington Campus

//

Summary

 

Publications

Citation

BibTex format

@article{Badinski:2008:10.1103/PhysRevB.77.085111,
author = {Badinski, A and Haynes, PD and Needs, RJ},
doi = {10.1103/PhysRevB.77.085111},
journal = {PHYS REV B},
title = {Nodal Pulay terms for accurate diffusion quantum Monte Carlo forces},
url = {http://dx.doi.org/10.1103/PhysRevB.77.085111},
volume = {77},
year = {2008}
}

RIS format (EndNote, RefMan)

TY  - JOUR
AB - 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.
AU - Badinski,A
AU - Haynes,PD
AU - Needs,RJ
DO - 10.1103/PhysRevB.77.085111
PY - 2008///
SN - 1098-0121
TI - Nodal Pulay terms for accurate diffusion quantum Monte Carlo forces
T2 - PHYS REV B
UR - http://dx.doi.org/10.1103/PhysRevB.77.085111
UR - http://www.cmth.ph.ic.ac.uk/people/p.haynes/papers/paper26.html
VL - 77
ER -