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The SIESTA method for<i>ab initio</i>order-<i>N</i>materials simulation

Journal of Physics Condensed Matter · 2002 · Vol. 14(11) · pp. 2745–2779

José M. Soler✉(Universidad Autónoma de Madrid)Emilio Artacho(University of Cambridge)Julian D. Gale(Imperial College London)Alberto Garcı́a(University of the Basque Country)Javier Junquera(University of Liège)Pablo Ordejón(Institut de Ciència de Materials de Barcelona)Daniel Sánchez‐Portal(University of the Basque Country)

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Abstract

35 pages, 8 figures.-- Printed version published on Mar 25, 2002.-- ArXiv pre-print available at: http://arxiv.org/abs/cond-mat/0111138

Advanced Chemical Physics Studies High-pressure geophysics and materials Advanced NMR Techniques and ApplicationsLinear combination of atomic orbitalsBasis setWannier functionWave functionSIESTA (computer program)Basis functionDensity functional theoryStatistical physicsQuantum mechanicsAtomic orbital

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