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{Haynes:2006:10.1016/j.cplett.2006.02.086,
author = {Haynes, PD and Skylaris, CK and Mostofi, AA and Payne, MC},
doi = {10.1016/j.cplett.2006.02.086},
journal = {CHEM PHYS LETT},
pages = {345--349},
title = {Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ},
url = {http://dx.doi.org/10.1016/j.cplett.2006.02.086},
volume = {422},
year = {2006}
}

RIS format (EndNote, RefMan)

TY  - JOUR
AB - Basis set superposition error (BSSE) in density-functional calculations occurs when the extended Kohn-Sham orbitals are expanded in localised basis sets. but is absent when a plane-wave basis is used. Elimination of BSSE is essential for the accurate description of intermolecular forces. Linear-scaling methods are formulated in terms of local orbitals, making plane-waves an inappropriate choice of basis. In this work the BSSE in linear-scaling methods is studied in the context of hydrogen bonds. In particular it is shown that BSSE is eliminated by optimizing the local orbitals in situ using a systematic basis set equivalent to a set of plane-waves. (c) 2006 Elsevier B.V. All rights reserved.
AU - Haynes,PD
AU - Skylaris,CK
AU - Mostofi,AA
AU - Payne,MC
DO - 10.1016/j.cplett.2006.02.086
EP - 349
PY - 2006///
SN - 0009-2614
SP - 345
TI - Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ
T2 - CHEM PHYS LETT
UR - http://dx.doi.org/10.1016/j.cplett.2006.02.086
UR - http://www.cmth.ph.ic.ac.uk/people/p.haynes/papers/paper22.html
UR - http://hdl.handle.net/10044/1/5818
VL - 422
ER -