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  MMM2D: A fast and accurate summation method for electrostatic interactions in 2D slab geometries

Arnold, A., & Holm, C. (2002). MMM2D: A fast and accurate summation method for electrostatic interactions in 2D slab geometries. Computer Physics Communications, 148(3), 327-348. doi:10.1016/S0010-4655(02)00586-6.

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 Creators:
Arnold, A.1, Author              
Holm, Christian1, Author              
Affiliations:
1MPI for Polymer Research, Max Planck Society, ou_1309545              

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Free keywords: electrostatics; Coulomb interactions; alternative to Ewald; planar surfaces; slab geometry
 Abstract: We present a new method to accurately calculate the electrostatic energy and forces on charges being distributed in a two-dimensional periodic array of finite thickness. It is not based on an Ewald summation method and as such does not require any fine-tuning of an Ewald parameter for convergence. We transform the Coulomb sum via a convergence factor into a series of fast decaying functions which can be easily evaluated. Rigorous error bounds for the energies and the forces are derived and numerically verified. Already for small systems our method is much faster than the traditional 2D-Ewald methods, but for large systems it is clearly superior because its time demand scales like O(N-5/3) with the number N of charges considered. Moreover it shows a rapid convergence, is very precise and easy to handle. (C) 2002 Elsevier Science B.V. All rights reserved.

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Language(s): eng - English
 Dates: 2002-11-01
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: No review
 Identifiers: eDoc: 28323
ISI: 000178681700006
Other: P-02-118
DOI: 10.1016/S0010-4655(02)00586-6
 Degree: -

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Title: Computer Physics Communications
  Abbreviation : Comput. Phys. Commun.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Amsterdam : Elsevier B.V.
Pages: - Volume / Issue: 148 (3) Sequence Number: - Start / End Page: 327 - 348 Identifier: ISSN: 0010-4655
CoNE: https://pure.mpg.de/cone/journals/resource/954925392326