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Efficient solution of Poisson's equation with free boundary conditions
Luigi Genovese1, Thierry Deutsch, Alexey Neelov
1Département de Recherche Fondamentale sur la Matière Condensée, SP2M/LSim, CEA-Grenoble, 38054 Grenoble Cedex 9, France. luigi.genovese@cea.fr
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.
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