title: Efficient solution of Poisson's equation with free boundary conditions.
abstract: Interpolating scaling functions give a faithful representation of a localized charge distribution by its values on a grid. For such charge distributions, using a fast Fourier method, we obtain highly accurate electrostatic potentials for free boundary conditions at the cost of O(N log N) operations, where N is the number of grid points. Thus, with our approach, free boundary conditions are treated as efficiently as the periodic conditions via plane wave methods.
authors.affiliation: Département de Recherche Fondamentale sur la Matière Condensée, SP2M/LSim, CEA-Grenoble, 38054 Grenoble Cedex 9, France. luigi.genovese@cea.fr
authors.forename: Luigi
authors.initials: L
authors.lastname: Genovese
authors.forename: Thierry
authors.initials: T
authors.lastname: Deutsch
authors.forename: Alexey
authors.initials: A
authors.lastname: Neelov
authors.forename: Stefan
authors.initials: S
authors.lastname: Goedecker
authors.forename: Gregory
authors.initials: G
authors.lastname: Beylkin