Franziska Nestler, Michael Pippig, Daniel Potts: Fast Ewald Summation based on NFFT with Mixed Periodicity

Author(s):

Franziska Nestler
Michael Pippig
Daniel Potts

Title:

Franziska Nestler, Michael Pippig, Daniel Potts: Fast Ewald Summation based on NFFT with Mixed Periodicity

Electronic source:

application/pdf

Preprint series:

Technische Universität Chemnitz, Fakultät für Mathematik (Germany). Preprint 16, 2013

Mathematics Subject Classification:

65T

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Abstract:

In this paper we develop new fast Fourier-based methods for the Coulomb problem. We combine the Ewald summation formulas and the fast summation approach based on the nonequispaced fast Fourier transform (NFFT) in order to develop efficient methods for calculating the Coulomb potentials as well as the acting forces in charged particle systems subject to mixed periodic boundary conditions. Therewith, we extend the applicability of NFFT based methods, which already exist for open as well as for 3d-periodic boundary conditions, to arbitrary combinations of periodic and open boundary conditions. We reconsider the derivation of the Ewald formulas for 2d- and 1d-periodic systems, introduce the new algorithms and present numerical results.

Keywords:

Ewald method, nonequispaced fast Fourier transform, particle methods, NFFT, FMM, P3M, P2NFFT

Language:

English

Publication time:

12/2013