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

Cankurtaran, BO; Gale, JD; Ford, MJ

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

Cankurtaran, BO Gale, JD Ford, MJ

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Publication Type:: Journal Article
Citation:: Journal of Physics Condensed Matter, 2008, 20 (29)
Issue Date:: 2008-07-23

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Field	Value	Language
dc.contributor.author	Cankurtaran, BO	en_US
dc.contributor.author	Gale, JD	en_US
dc.contributor.author	Ford, MJ https://orcid.org/0000-0002-8595-5900	en_US
dc.date.issued	2008-07-23	en_US
dc.identifier.citation	Journal of Physics Condensed Matter, 2008, 20 (29)	en_US
dc.identifier.issn	0953-8984	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.	en_US
dc.relation.ispartof	Journal of Physics Condensed Matter	en_US
dc.relation.isbasedon	10.1088/0953-8984/20/29/294208	en_US
dc.subject.classification	Fluids & Plasmas	en_US
dc.title	First principles calculations using density matrix divide-and-conquer within the SIESTA methodology	en_US
dc.type	Journal Article
utslib.citation.volume	29	en_US
utslib.citation.volume	20	en_US
utslib.for	0204 Condensed Matter Physics	en_US
utslib.for	0912 Materials Engineering	en_US
utslib.for	1007 Nanotechnology	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/DVC (Research)
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
utslib.copyright.status	open_access
pubs.issue	29	en_US
pubs.publication-status	Published	en_US
pubs.volume	20	en_US

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.

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