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Lee G. Pedersen

· National Institute of Environmental Health Sciences

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Lee G. Pedersen is a registered researcher in their academic field.

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Scientific Research and Discoveries, Theoretical and Computational Physics, Electrostatics and Colloid Interactions · 1993 · The Journal of Chemical Physics

Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems

Tom Darden, Darrin M. York, Lee G. Pedersen

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.

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