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

@inproceedings{Haynes:2006,
author = {Haynes, PD and Mostofi, AA and Skylaris, CK and Payne, MC},
pages = {143--148},
publisher = {IOP PUBLISHING LTD},
title = {ONETEP: linear-scaling density-functional theory with plane-waves},
url = {http://www.cmth.ph.ic.ac.uk/people/p.haynes/papers/paper18.html},
year = {2006}
}

RIS format (EndNote, RefMan)

TY  - CPAPER
AB - This paper provides a general overview of the methodology implemented in ONETEP (Order-N Electronic Total Energy Package), a parallel density-functional theory code for large-scale first-principles quantum-mechanical calculations. The distinctive features of ONETEP are linear-scaling in both computational effort and resources, obtained by making well-controlled approximations which enable simulations to be performed with plane-wave accuracy. Titanium dioxide clusters of increasing size designed to mimic surfaces are studied to demonstrate the accuracy and scaling of ONETEP.
AU - Haynes,PD
AU - Mostofi,AA
AU - Skylaris,CK
AU - Payne,MC
EP - 148
PB - IOP PUBLISHING LTD
PY - 2006///
SN - 1742-6588
SP - 143
TI - ONETEP: linear-scaling density-functional theory with plane-waves
UR - http://www.cmth.ph.ic.ac.uk/people/p.haynes/papers/paper18.html
UR - http://hdl.handle.net/10044/1/5993
ER -