Systematic derivation of angular--averaged Ewald potential (2203.15025v2)

Abstract: In this work we provide a step by step derivation of an angular--averaged Ewald potential suitable for numerical simulations of disordered Coulomb systems. The potential was first introduced by E.\,Yakub and C.\,Ronchi without a clear derivation. Two methods are used to find the coefficients of the series expansion of the potential: based on the Euler--Maclaurin and Poisson summation formulas. The expressions for each coefficient is represented as a finite series containing derivatives of Jacobi theta functions. We also demonstrate the formal equivalence of the Poisson and Euler--Maclaurin summation formulas in the three-dimensional case. The effectiveness of the angular--averaged Ewald potential is shown by the example of calculating the Madelung constant for a number of crystal lattices.