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:2008,
author = {Skylaris, CK and Haynes, PD and Mostofi, AA and Payne, MC},
journal = {JOURNAL OF PHYSICS-CONDENSED MATTER},
title = {Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code},
volume = {20},
year = {2008}
}

RIS format (EndNote, RefMan)

TY  - JOUR
AB - The ONETEP program employs the single-particle density matrix reformulation of Kohn-Sham density functional theory to achieve computational cost and memory requirements which increase only linearly with the number of atoms. As the code employs a plane wave basis set (in the form of periodic sinc functions) and pseudopotentials it is able to achieve levels of accuracy and systematic improvability comparable to those of conventional cubic-scaling plane wave approaches. The code has been developed with the aim of running efficiently on a variety of parallel architectures ranging from commodity clusters with tens of processors to large national facilities with thousands of processors. Recent and ongoing studies which we are performing with ONETEP involve problems ranging from materials to biomolecules to nanostructures.
AU - Skylaris,CK
AU - Haynes,PD
AU - Mostofi,AA
AU - Payne,MC
PY - 2008///
TI - Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code
T2 - JOURNAL OF PHYSICS-CONDENSED MATTER
VL - 20
ER -