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The SIESTA method; developments and applicability

2008; IOP Publishing; Volume: 20; Issue: 6 Linguagem: Inglês

10.1088/0953-8984/20/6/064208

1361-648X

Emilio Artacho, Eduardo Anglada, Oswaldo Diéguez, Julian D. Gale, Alberto Garcı́a, Javier Junquera, Richard M. Martin, Pablo Ordejón, Miguel Pruneda, Daniel Sánchez‐Portal, José M. Soler,

Molecular Junctions and Nanostructures

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.