Accurate crystal fields for embedded cluster calculations

Published: 01-09-2000| Version 1 | DOI: 10.17632/8f87zhskj7.1
M. Klintenberg,
S.E. Derenzo,
M.J. Weber


Abstract Local electronic structure defects in ionic crystals is commonly modeled using embedded cluster calculations. In this context we describe how to embed the quantum cluster (QC) in an array of point charges. Specifically, the method calculates an array of point charges that reproduces the electrostatic potential of the infinite crystal within an accuracy usually <1 μV in the interior of the QC. Title of program: Ewald Catalogue Id: ADME_v1_0 Nature of problem The electrostatic potential, due to the crystal field (CF) in a periodic system can be calculated using the Ewald summation method [1]. To model local electronic structure defects in ionic crystals a periodic approach should not be used because a periodic approach can not handle defects with charge or dipole moment. Instead the system is modelled as a quantum cluster (QC) embedded in an array of point charges. In this paper we describe how to choose these point charges to obtain Ewald-like elect ... Versions of this program held in the CPC repository in Mendeley Data ADME_v1_0; Ewald; 10.1016/S0010-4655(00)00071-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)