Reaction field, screening, and long-range interactions in simulations of ionic and dipolar systems

Abstract

A method for including the long-range effects of the Coulombic interactions of ions and dipoles in computer simulations of ionic systems is described. It combines the idea of the ‘reaction field’ often used in the simulation of dipolar materials with the ideas of the Debye-Hiickel theory of electrolyte solutions.The result is a relatively simple and tractable computational scheme which incorporates the effects of dielectric and Debye screening. © 1994 Taylor & Francis Ltd.