Efficient solution of Poisson's equation with free boundary conditions
Luigi Genovese, Thierry Deutsch, Alexey Neelov, Stefan Goedecker, Gregory Beylkin
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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