Ab initio calculation at the nanoscale
Julian D. Gale1 ( ), Emilio Artacho2, Alberto Garcia3, Javier Junquera4, Pablo Ordejon5, Daniel Sanchez-Portal6, and Jose M. Soler7
 1Department of Chemistry, Imperial College of Science, Technology and Medicine, South Kensington, SW7 2AY, UK
 2Department of Earth Sciences, University of Cambridge, Downing St., Cambridge, CB2 3EQ, UK
 3Departamento de Fisica de la Materia Condensada, Universidad del Pais Vasco, Apt. 644, 48080 Bilbao, Spain.
 4Institut de Physique, Batiment B5, Universite de Liege, B-4000 Sart-Tilman, Belgium.
 5Institut de Cienccia de Materials de Barcelona, CSIC, Campus de la UAB, Bellaterra, 08193 Barcelona, Spain.
 6Dep. de Fisica de Materiales and DIPC, Facultad de Quimica, UPV/EHU, Apt. 1072, 20080 Donistia, Spain.
 7Dep. de Fisica de la Materia Condensada, C-III, Universidad Autonoma de Madrid, E-28049 Madrid, Spain.
This presentation will review the SIESTA project for the calculationof thousands of atoms with linear scaling at the ab initio level, based on density functional theory. Particular emphasis will be given to the parallelisation of the approach which makes it feasible to perform calculations on in excess of 100,000 atoms of silicon. It will be shown that this technique is an effective method for the simulation of nanoscale problems.