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  Electrostatics in periodic slab geometries. II

de Joannis, J., Arnold, A., & Holm, C. (2002). Electrostatics in periodic slab geometries. II. The Journal of Chemical Physics, 117(6), 2503-2512. doi:10.1063/1.1491954.

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

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 Abstract: In our preceeding Paper I [Ref. 16] a method was developed to subtract the interactions due to periodically replicated charges (or other long-range entities) in one spatial dimension. The method constitutes a generalized "electrostatic layer correction" which adapts any standard three-dimensional summation method to slab-like conditions. Here the implementation of the layer correction is considered in detail for the standard Ewald (EW3DLC) and the P3M mesh Ewald (P3MLC) methods. In particular this method offers a strong control on the accuracy and an improved computational complexity of O(N log N) for mesh-based implementations. We derive anisotropic Ewald error formulas and give some fundamental guidelines for optimization. A demonstration of the accuracy, error formulas and computation times for typical systems is also presented.(C) 2002 American Institute of Physics.

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Language(s): eng - English
 Dates: 2002-08-08
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: No review
 Identifiers: eDoc: 28666
ISI: 000177042800007
Other: P-02-116
DOI: 10.1063/1.1491954
 Degree: -

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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 117 (6) Sequence Number: - Start / End Page: 2503 - 2512 Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226