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{Mostofi:2007,
author = {Mostofi, AA and Haynes, PD and Skylaris, CK and Payne, MC},
pages = {551--555},
title = {ONETEP: linear-scaling density-functional theory with plane-waves},
year = {2007}
}

RIS format (EndNote, RefMan)

TY  - CPAPER
AB - Conventional methods for atomistic simulations based on density-functional theory (DFT), such as the plane-wave (PW) pseudopotential approach, have had an immense impact on the way in which material properties are studied. In spite of this success, the system-size accessible to such techniques is limited because the algorithms scale with the cube of the number of atoms. The quest to bring to bear the predictive power of DFT calculations on ever larger systems has resulted in much recent interest in linear-scaling methods for DFT simulations. To this end we present an overview of ONETEP (Order-N Total Energy Package), our linear-scaling method based on a PW basis set, which is able to achieve the same accuracy and convergence rate as the conventional PW DFT approach. The novel features of our method which result in its success are described and results of calculations on titanium oxide clusters from the ONETEP parallel code are presented.
AU - Mostofi,AA
AU - Haynes,PD
AU - Skylaris,CK
AU - Payne,MC
EP - 555
PY - 2007///
SP - 551
TI - ONETEP: linear-scaling density-functional theory with plane-waves
ER -