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The SIESTA method; developments and applicability

Emilio Artacho1,2,10, E Anglada3, O Diéguez4, J D Gale5, A García4, J Junquera6, R M Martin7, P Ordejón8, J M Pruneda4, D Sánchez-Portal9 and J M Soler3

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Recent 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.


PACS

63.20.D- Phonon states and bands, normal modes, and phonon dispersion

73.23.Ad Ballistic transport

61.72.Bb Theories and models of crystal defects

71.45.Gm Exchange, correlation, dielectric and magnetic response functions, plasmons

61.85.+p Channeling phenomena (blocking, energy loss, etc.)

61.72.J- Point defects and defect clusters

Subjects

Condensed matter: electrical, magnetic and optical

Surfaces, interfaces and thin films

Condensed matter: structural, mechanical & thermal

Dates

Issue 6 (13 February 2008)

Received 4 November 2007

Published 24 January 2008



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