Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals

File(s)

ndmh_forces.pdf (473.76 KB)

Published version

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Author(s)

Hine, NDM

Robinson, M

Haynes, PD

Skylaris, C-K

Payne, MC

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Type

Journal Article

Date Issued

2011-05-02

URI

http://hdl.handle.net/10044/1/15407

DOI

http://dx.doi.org/10.1103/PhysRevB.83.195102

ISSN

1098-0121

Publisher

AMER PHYSICAL SOC

Journal / Book Title

PHYSICAL REVIEW B

Volume

83

Issue

19

Copyright Statement

© 2011 American Physical Society.

License URL

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

Description

28.08.14 KB. Ok to add published version to spiral, APS policy

Identifier

http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=000290120300004&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202

ARTN 195102

Publication Status

Published