Efficient solution of Poisson's equation with free boundary conditions.

  title={Efficient solution of Poisson's equation with free boundary conditions.},
  author={Luigi Genovese and Thierry Deutsch and Alexey I. Neelov and Stefan Goedecker and Gregory Beylkin},
  journal={The Journal of chemical physics},
  volume={125 7},
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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