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Title

The SIESTA method; developments and applicability

AuthorsArtacho, Emilio; Anglada, E.; Diéguez, Oswaldo CSIC; Gale, Julian D.; García Arribas, Alberto CSIC ORCID; Junquera, Javier; Martin, R. M.; Ordejón, Pablo CSIC ORCID; Pruneda, Miguel CSIC ORCID; Sánchez-Portal, Daniel CSIC ORCID ; Soler, Josep M. CSIC ORCID
KeywordsSpanish Initiative for Electronic Simulations with Thousands of Atoms (SIESTA)
Solids
Molecules
Electronic structure calculations
Ab initio molecular dynamics simulations
Issue Date24-Jan-2008
PublisherInstitute of Physics Publishing
CitationJournal of Physics: Condensed Matter 20: 064208 (2008)
AbstractRecent developments in and around the SIESTA method of first-principles simulation of condensed matter are described and reviewed, with emphasis on (i) the applicability of the method for large and varied systems, (ii) efficient basis sets for the standards of accuracy of density-functional methods, (iii) new implementations, and (iv) extensions beyond ground-state calculations.
Description6 pages, 3 figures.-- Printed version published on Feb 13, 2008.
Publisher version (URL)http://dx.doi.org/10.1088/0953-8984/20/6/064208
URIhttp://hdl.handle.net/10261/8439
DOI10.1088/0953-8984/20/6/064208
ISSN0953-8984
Appears in Collections:(ICMAB) Artículos
(CFM) Artículos

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