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.
Revised: January 23, 2012 |
Published: September 1, 2000
Citation
Klintenberg M., S. Derenzo, and M.J. Weber. 2000.Accurate Crystal Fields for Embedded Cluster Calculations.Computer Physics Communications 131, no. 1-2:120-128.