Localized states in ionic crystals

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Abstract
The problem of developing a program for practical electronic defect calculations in ionic crystals is considered. The present approach is based on a consistent synthesis of the quantum-mechanical treatment of ions near the defect centre with the classical shell-model treatment of the surrounding lattice, and is illustrated by extensive application to the F+ centre in MgO. Suggestions for possible improvements to both the physical model and the program flexibility are described.