An Alternative to Ewald Sums, Part 2: The Coulomb Potential in a Periodic System

摘要

The formulae for the Coulomb potential derived in this paper apply to the situation most commonly encountered in applications: a basic cell containingNcharges and their periodic images. The Coulomb energy or the Coulomb forces can then be calculated usinge.g., Ewald sums. The formulae given here have several advantages over the Ewald technique, in particular whenNis large.