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Particle mesh Ewald: An N [center-dot] log(N) method for Ewald sums in large systems Export

by: Tom Darden, Darrin York, Lee Pedersen
The Journal of Chemical Physics, Vol. 98, No. 12. (1993), pp. 10089-10092.

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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. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.


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