12k citations · 36.9k across the 34 of their papers we have counts for
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The SIESTA method for ab initio order-N materials simulation
Jose M. Soler, Emilio Artacho, Julian D. Gale +4
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includ…
Density functional method for nonequilibrium electron transport
Mads Brandbyge, Jose-Luis Mozos, Pablo Ordejon +2
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite…
ab inito local vibrational modes of light impurities in silicon
J. M. Pruneda, S. K. Estreicher, J. Junquera +2
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbita…
Efficient index handling of multidimensional periodic boundary conditions
Jose M. Soler
An efficient method is described to handle mesh indexes in multidimensional problems like numerical integration of partial differential equations, lattice model simulations, and de…