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Efficient Methods to Compute Long-Range Interactions for Soft Matter Systems

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Advanced Computer Simulation Approaches for Soft Matter Sciences II

Part of the book series: Advances in Polymer Science ((POLYMER,volume 185))

Abstract

An extensive introduction to the topic of how to compute long-range interactions efficiently is presented. First, the traditional Ewald sum for 3D Coulomb systems is reviewed, then the P3M method of Hockney and Eastwood is discussed in some detail, and alternative ways of dealing with the Coulomb sum are briefly mentioned. The best strategies to perform the sum under partially periodic boundary conditions are discussed, and two recently developed methods are presented, namely the MMM2D and ELC methods for two-dimensionally periodic boundary conditions, and the MMM1D method for systems with only one periodic coordinate. The dipolar Ewald sum is also reviewed. For some of the methods, error formulas are provided which enable the algorithm to be tuned at a predefined accuracy.

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Authors and Affiliations

  1. Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128, Mainz, Germany

    Axel Arnold & Christian Holm

  2. Frankfurt Institute for Advanced Studies (FIAS), Johann Wolfgang Goethe-Universität, Frankfurt/Main, Germany

    Axel Arnold & Christian Holm

Authors
  1. Axel Arnold
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  2. Christian Holm
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Correspondence to Axel Arnold .

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Christian Holm Kurt Kremer

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Arnold, A., Holm, C. Efficient Methods to Compute Long-Range Interactions for Soft Matter Systems. In: Holm, C., Kremer, K. (eds) Advanced Computer Simulation Approaches for Soft Matter Sciences II. Advances in Polymer Science, vol 185. Springer, Berlin, Heidelberg. https://doi.org/10.1007/b136793

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