Optimized periodic 1/r Coulomb potential in two dimensions

  • Authors:

  • Markus Holzmann;Bernard Bernu

  • Affiliations:

  • Laboratoire de Physique Théorique des Liquides, UMR 7600 of CNRS, Université Pierre et Marie Curie, Boite 121, 4, Place Jussieu, F-75252 Paris, France;Laboratoire de Physique Théorique des Liquides, UMR 7600 of CNRS, Université Pierre et Marie Curie, Boite 121, 4, Place Jussieu, F-75252 Paris, France

  • Venue:
  • Journal of Computational Physics
  • Year:
  • 2005

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Abstract

The 1/r Coulomb potential is calculated for a two dimensional system with periodic boundary conditions. Using polynomial splines in real space and a summation in reciprocal space we obtain numerically optimized potentials which allow us efficient calculations of any periodic (long-ranged) potential up to high precision. We discuss the parameter space of the optimized potential for the periodic Coulomb potential. Compared to the analytic Ewald potential, the optimized potentials can reach higher precisions by up to several orders of magnitude at comparable computational cost. We explicitly give simple expressions for fast calculations of the periodic Coulomb potential where the summation in reciprocal space is reduced to a few terms.