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{Skylaris:2007:10.1063/1.2796168,
author = {Skylaris, CK and Haynes, PD},
doi = {10.1063/1.2796168},
journal = {J CHEM PHYS},
title = {Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon},
url = {http://dx.doi.org/10.1063/1.2796168},
volume = {127},
year = {2007}
}

RIS format (EndNote, RefMan)

TY  - JOUR
AB - Linear-scaling methods for density functional theory promise to revolutionize the scope and scale of first-principles quantum mechanical calculations. Crystalline silicon has been the system of choice for exploratory tests of such methods in the literature, yet attempts at quantitative comparisons under linear-scaling conditions with traditional methods or experimental results have not been forthcoming. A detailed study using the ONETEP code is reported here, demonstrating for the first time that plane wave accuracy can be achieved in linear-scaling calculations on periodic systems. (C) 2007 American Institute of Physics.
AU - Skylaris,CK
AU - Haynes,PD
DO - 10.1063/1.2796168
PY - 2007///
SN - 0021-9606
TI - Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon
T2 - J CHEM PHYS
UR - http://dx.doi.org/10.1063/1.2796168
UR - http://www.cmth.ph.ic.ac.uk/people/p.haynes/papers/paper24.html
UR - http://hdl.handle.net/10044/1/5822
VL - 127
ER -