Accurate crystal fields for embedded cluster calculations

Local electronic structure defects in ionic crystals is commonly modeled us ing embedded cluster calculations. In this context we describe how to embed the quantum cluster (QC) in an array of point charges. Specifically, the m ethod calculates an array of point charges that reproduces the electrostati c potential of the infinite crystal within an accuracy usually < 1 mu V in the interior of the QC. (C) 2000 Published by Elsevier Science B.V. All rig hts reserved.