Cluster modeling of solid state defects and adsorbates: Beyond the hartree–fock level
Document Type
Article
Publication Date
3-1990
Department
College of Engineering
Abstract
The use of finite clusters of atoms to represent the physically interesting portion of a condensed matter system has been an accepted technique for the past two decades. Physical systems have been studied in this way using both density functional and Hartree–Fock methodologies, as well as a variety of empirical or semiempirical techniques. In this article, the author concentrates on the Hartree–Fock based methods. The attempt here is to construct a theoretical basis for the inclusion of correlation corrections in such an approach, as well as a strategy by which the limits of a finite cluster may be transcended in such a study. The initial appeal will be to a modeling approach, but methods to convert the model to a self‐contained theory will be described. It will be seen for the case of diffusion of large ions in solids that such an approach is quite useful. A further study of the case of adsorption of rare gas atoms on simple metals will demonstrate the value of inclusion of electron correlation.
Publication Title
International Journal of Quantum Chemistry
Recommended Citation
Kunz, A.
(1990).
Cluster modeling of solid state defects and adsorbates: Beyond the hartree–fock level.
International Journal of Quantum Chemistry,
38(24 S), 607-619.
http://doi.org/10.1002/qua.560382459
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/3907
Publisher's Statement
Copyright © 1990 John Wiley & Sons, Inc. Publisher’s version of record: https://doi.org/10.1002/qua.560382459