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Comp. Phys. Commun 134 78-85 (2001).

Ewald summation technique for one-dimensional charge distributions

D.J. Langridge, J.F. Hart, and S. Crampin

Department of Physics, University of Bath, Bath BA2 7AY, United Kingdom

Abstract
We address the numerical evaluation of problematic lattice sums that occur when dealing with long-range electrostatic interactions in systems with one-dimensional periodicity. An Ewald-type solution is developed yielding rapidly convergent sums. Explicit expressions are given for the Madelung matrices that enter the potential and total energy in self-consistent electronic structure calculations for systems such as atomic wires and steps.