Infinite Boundary Terms of Ewald Sums and Pairwise Interactions for Electrostatics in Bulk and at Interfaces.

  • Zhonghan Hu
  • Published 2014 in Journal of chemical theory and computation


We present a unified derivation of the Ewald sum for electrostatics in a three-dimensional infinite system that is periodic in one, two, or three dimensions. The derivation leads to the Ewald3D sum being expressed as a sum of a real space contribution and a reciprocal space contribution, as in previous work. However, the k → 0 term in the reciprocal space… (More)
DOI: 10.1021/ct500704m