Numerical simulations of homogeneous and inhomogeneous ionic systems: An efficient alternative to the Ewald method

Abstract

A new method for the numerical simulation of ionic systems is proposed; it is a very efficient alternative to the well-known Ewald method for the study of homogeneous and inhomogeneous phases of Coulomb systems. Its main feature is the use of a simulation cell which is the three dimensional surface of a four dimensional sphere. When the ionic interaction is the potential solution of the Poisson’s equation in this non-Euclidean space, it is established by simulations that the results of the Ewald method and of the proposed method are identical for an homogeneous phase. The comparison with previous simulations for inhomogeneous systems demonstrates also the reliability and efficiency of the method.