ONETEP: linear-scaling density-functional theory with local orbitals and plane waves

File(s)

PhysicaStatusSolidiB_243_2489.pdf (311.52 KB)

Submitted version

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Author(s)

Haynes, PD

Skylaris, CK

Mostofi, AA

Payne, MC

Type

Journal Article

Version

Submitted version

Date Issued

2006-09

Citation

PHYS STATUS SOLIDI B, 2006, 243 (11), pp.2489-2499

URI

http://hdl.handle.net/10044/1/5815

URL

http://dx.doi.org/10.1002/pssb.200541457

DOI

https://www.dx.doi.org/10.1002/pssb.200541457

ISSN

0370-1972

Publisher

WILEY-V C H VERLAG GMBH

Start Page

2489

End Page

2499

Journal / Book Title

PHYS STATUS SOLIDI B

Volume

243

Issue

11

Copyright Statement

© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

License URL

http://www.rioxx.net/licenses/all-rights-reserved

Identifier

http://www.cmth.ph.ic.ac.uk/people/p.haynes/papers/paper21.html

Source Volume Number

243

Subjects

ELECTRONIC-STRUCTURE CALCULATIONS

MOLECULAR-DYNAMICS SIMULATIONS

TOTAL-ENERGY CALCULATIONS

TIGHT-BINDING

ITERATIVE MINIMIZATION

MOMENTUM-SPACE

MATRIX METHOD

SOLIDS

INSULATORS

ACCURATE

Publication Status

Published