Particle Mesh Ewald: An N·log(N) Method for Ewald Sums in Large Systems

The Journal of Chemical Physics vol. 98  p. 10089  DOI: 10.1063/1.464397  Published: 1993-06-15 

Tom A. Darden, Darrin M. York [ ] , Lee G. Pedersen

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An N·log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented. The method is based on interpolation of the reciprocal space Ewald sums and evaluation of the resulting convolutions using fast Fourier transforms. Timings and accuracies are presented for three large crystalline ionic systems.