The SIESTA method forab initioorder-Nmaterials simulation

Abstract

An efficient method is described to handle mesh indexes in multidimensional\nproblems like numerical integration of partial differential equations, lattice\nmodel simulations, and determination of atomic neighbor lists. By creating an\nextended mesh, beyond the periodic unit cell, the stride in memory between\nequivalent pairs of mesh points is independent of their position within the\ncell. This allows to contract the mesh indexes of all dimensions into a single\nindex, avoiding modulo and other implicit index operations.\n

Keywords

Linear combination of atomic orbitalsBasis setWannier functionWave functionSIESTA (computer program)Basis functionDensity functional theoryStatistical physicsQuantum mechanicsAtomic orbitalLinear scalePhysicsAb initio quantum chemistry methodsElectronMolecule

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Publication Info

Year: 2002
Type: article
Volume: 14
Issue: 11
Pages: 2745-2779
Citations: 11588
Access: Closed

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APA Style

                            
                                
                                    José M. Soler, 
                                
                                    Emilio Artacho, 
                                
                                    Julian D. Gale
                                
                                et al.
                            
                            (2002). 
                            The SIESTA method for<i>ab initio</i>order-<i>N</i>materials simulation. 
                            Journal of Physics Condensed Matter
                            , 14
                            (11)
                            , 2745-2779.
                            https://doi.org/10.1088/0953-8984/14/11/302
                        

Identifiers

DOI: 10.1088/0953-8984/14/11/302

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