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The SIESTA method; developments and applicability

Journal of Physics Condensed Matter · 2008 · Vol. 20(6) · pp. 064208–064208

Emilio Artacho✉(University of California, Berkeley)Eduardo Anglada(Universidad Autónoma de Madrid)Oswaldo Diéguez(Institut de Ciència de Materials de Barcelona)Julian D. Gale(Curtin University)Alberto Garcı́a(Institut de Ciència de Materials de Barcelona)Javier Junquera(Universidad de Cantabria)Richard M. Martin(University of Illinois Urbana-Champaign)Pablo Ordejón(Institut Català de Nanociència i Nanotecnologia)Miguel Pruneda(Institut de Ciència de Materials de Barcelona)Daniel Sánchez‐Portal(University of the Basque Country)José M. Soler(Universidad Autónoma de Madrid)

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Abstract

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.

Advanced Chemical Physics Studies Machine Learning in Materials Science Molecular Junctions and NanostructuresSIESTA (computer program)ImplementationComputer scienceStatistical physicsComputational scienceAlgorithmChemistryPhysicsAb initio quantum chemistry methodsSoftware engineering

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Advances and applications in the F<scp>IREBALL</scp><i>ab initio</i> tight‐binding molecular‐dynamics formalism