Ewald summation technique for one-dimensional charge distributions Original Research Article

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.