Madelung fields from optimized point charges for <i>ab initio</i> cluster model calculations on ionic systems

Abstract

Abstract A simple procedure devised to obtain optimized point charges to represent the Madelung potential is reported and applied to six different crystal structures occurring in ionic systems. Their use in ab initio cluster model calculations is discussed through some selected examples and results compared with those arising from the use of the well‐known Evjen method. © 1993 John Wiley &amp; Sons, Inc.