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Scientific Research and Discoveries, Theoretical and Computational Physics, Electrostatics and Colloid Interactions

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

The Journal of Chemical Physics · 1993

TTom Darden·DDarrin M. York·LLee G. Pedersen
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Abstract

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.

Research topics

Electrostatics and Colloid InteractionsScientific Research and DiscoveriesTheoretical and Computational Physics
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