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An Efficient Algorithm for Polarizable Interactions: A Uniformly Distributed One-Dimensional Case

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Journal of Mathematical Modelling and Algorithms

Abstract

We present details of an algorithm for the solution of the one-dimensional atom–dipole interactions problem for a uniform distribution that is based on the combination of the full multigrid and cell multipole methods. The rate of convergence of this technique is faster than current iterative methods used to solve this problem. It can be extended to a three-dimensional algorithm that will allow people to include polarizable interactions in simulations for a more accurate description of simulated systems.

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Authors and Affiliations

  1. Chemistry Department, University of California, San Diego, CA, USA

    Thuy-Linh Dinh

  2. Bioengineering Department, University of California, San Diego, CA, USA

    Gary A. Huber

Authors
  1. Thuy-Linh Dinh
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  2. Gary A. Huber
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Correspondence to Thuy-Linh Dinh.

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Mathematics Subject Classifications (2000)

65F10, 70-08, 92C05.

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Dinh, TL., Huber, G.A. An Efficient Algorithm for Polarizable Interactions: A Uniformly Distributed One-Dimensional Case. J Math Model Algor 4, 111–128 (2005). https://doi.org/10.1007/s10852-004-3526-y

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  • DOI: https://doi.org/10.1007/s10852-004-3526-y

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