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Daniel Potts, Franziska Nestler: Fast Ewald summation under 2d- and 1d-periodic boundary conditions based on NFFTs

Daniel Potts, Franziska Nestler: Fast Ewald summation under 2d- and 1d-periodic boundary conditions based on NFFTs

Author(s):
Daniel Potts
Franziska Nestler
Title:
Daniel Potts, Franziska Nestler: Fast Ewald summation under 2d- and 1d-periodic boundary conditions based on NFFTs
Electronic source:
application/pdf
Preprint series:
Technische Universität Chemnitz, Fakultät für Mathematik (Germany). Preprint 04, 2013
Mathematics Subject Classification:
65T [Numerical methods in Fourier analysis]
Abstract:
Ewald summation has established as basic element of fast algorithms evaluating the Coulomb interaction energy of charged systems subject to periodic boundary conditions. In this context particle mesh routines, as the P3M method, and the P2NFFT, which is based on nonequispaced fast Fourier transforms (NFFT), should be mentioned. In this paper we present a new approach for the efficient calculation of the Coulomb interaction energy subject to mixed boundary conditions based on NFFTs.
Keywords:
fast discrete summation, fast Fourier transform at non-equi-spaced nodes, NFFT, fast multipole method, FMM, Ewald method, FFT-accelerated Ewald sum, particle-particle particle-mesh (P$^3), particle-mesh Ewald (PME), smooth particle-mesh Ewald (SPME)
Language:
English
Publication time:
02/2013