The Fast Fourier Poisson Method for Calculating Ewald Sums

The Journal of Chemical Physics vol. 101  p. 3298  DOI: 10.1063/1.467576  Published: 1994-08-15 

Weitao Yang, Darrin M. York [ ]

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The conventional Ewald expression for the electrostatic energy and forces is recast in a form that can be evaluated to high accuracy in order N?log(N) steps using fast Fourier transforms. The fast Fourier Poisson method does not rely on interpolation approaches or Taylor/multipole expansions, and can be easily integrated with conventional molecular dynamics algorithms.