Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP

File(s)

Computer Physics Communications_180_7_2009.pdf (285.54 KB)

Accepted version

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Author(s)

Hine, NDM

Haynes, PD

Mostofi, AA

Skylaris, C-K

Payne, MC

Type

Journal Article

Date Issued

2009-07-01

URI

http://hdl.handle.net/10044/1/13768

DOI

http://dx.doi.org/10.1016/j.cpc.2008.12.023

ISSN

0010-4655

Publisher

ELSEVIER SCIENCE BV

Start Page

1041

End Page

1053

Journal / Book Title

COMPUTER PHYSICS COMMUNICATIONS

Volume

180

Issue

7

Copyright Statement

Copyright © 2008 Elsevier B.V. All rights reserved. All rights reserved. NOTICE: this is the author’s version of a work that was accepted for publication in Computer Physics Communications. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Computer Physics Communications, 180(7), 2009. DOI:10.1016/j.cpc.2008.12.023

License URL

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

Identifier

http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=000267727100002&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202

Publication Status

Published