First principles calculations using density matrix divide-and-conquer within the SIESTA methodology

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dc.contributor.author Cankurtaran, BO
dc.contributor.author Gale, JD
dc.contributor.author Ford, MJ
dc.date.accessioned 2010-05-28T09:42:50Z
dc.date.issued 2008-07-23
dc.identifier.citation Journal of Physics Condensed Matter, 2008, 20 (29)
dc.identifier.issn 0953-8984
dc.identifier.other C1 en_US
dc.identifier.uri http://hdl.handle.net/10453/8380
dc.description.abstract The density matrix divide-and-conquer technique for the solution of Kohn-Sham density functional theory has been implemented within the framework of the SIESTA methodology. Implementation details are provided where the focus is on the scaling of the computation time and memory use, in both serial and parallel versions. We demonstrate the linear-scaling capabilities of the technique by providing ground state calculations of moderately large insulating, semiconducting and (near-) metallic systems. This linear-scaling technique has made it feasible to calculate the ground state properties of quantum systems consisting of tens of thousands of atoms with relatively modest computing resources. A comparison with the existing order-N functional minimization (Kim-Mauri-Galli) method is made between the insulating and semiconducting systems. © 2008 IOP Publishing Ltd.
dc.language eng
dc.relation.hasversion Accepted manuscript version en_US
dc.relation.isbasedon 10.1088/0953-8984/20/29/294208
dc.title First principles calculations using density matrix divide-and-conquer within the SIESTA methodology
dc.type Journal Article
dc.parent Journal of Physics Condensed Matter
dc.journal.volume 29
dc.journal.volume 20
dc.journal.number en_US
dc.journal.number 29 en_US
dc.publocation Bristol, UK en_US
dc.identifier.startpage 1 en_US
dc.identifier.endpage 12 en_US
dc.cauo.name SCI.Physics and Advanced Materials en_US
dc.conference Verified OK en_US
dc.for 0204 Condensed Matter Physics
dc.personcode 020323
dc.personcode 024710
dc.percentage 100 en_US
dc.classification.name Condensed Matter Physics en_US
dc.classification.type FOR-08 en_US
dc.edition en_US
dc.custom en_US
dc.date.activity en_US
dc.location.activity en_US
pubs.embargo.period Not known
pubs.organisational-group /University of Technology Sydney
pubs.organisational-group /University of Technology Sydney/Faculty of Science
pubs.organisational-group /University of Technology Sydney/Strength - Materials and Technology for Energy Efficiency
utslib.copyright.status Open Access
utslib.copyright.date 2015-04-15 12:23:47.074767+10
pubs.consider-herdc true


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