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:2008:29/294207,
author = {Haynes, PD and Skylaris, CK and Mostofi, AA and Payne, MC},
doi = {29/294207},
journal = {J PHYS: CONDENS MATTER},
title = {Density kernel optimization in the ONETEP code},
url = {http://dx.doi.org/10.1088/0953-8984/20/29/294207},
volume = {20},
year = {2008}
}

RIS format (EndNote, RefMan)

TY  - JOUR
AB - ONETEP is a linear scaling code for performing first-principles total energy calculations within density-functional theory (DFT). The method is based on the density-matrix formulation of DFT and involves the iterative minimization of the total energy with respect to a set of local orbitals and a density kernel. An overview is given of the kernel optimization methods proposed in the literature and implemented in ONETEP, focusing in particular on the constraints of compatibility, idempotency and normalization that must be applied. A method is proposed for locating the chemical potential which may be useful in applying the normalization constraint and analysing the electronic structure near the Fermi level.
AU - Haynes,PD
AU - Skylaris,CK
AU - Mostofi,AA
AU - Payne,MC
DO - 29/294207
PY - 2008///
SN - 0953-8984
TI - Density kernel optimization in the ONETEP code
T2 - J PHYS: CONDENS MATTER
UR - http://dx.doi.org/10.1088/0953-8984/20/29/294207
UR - http://www.cmth.ph.ic.ac.uk/people/p.haynes/papers/paper27.html
UR - http://hdl.handle.net/10044/1/5823
VL - 20
ER -