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Degree Name

MS (Master of Science)

Program

Mathematical Sciences

Date of Award

12-2011

Committee Chair or Co-Chairs

Frank B. Hagelberg, Robert B. Gardner

Committee Members

Frederick Norwood

Abstract

Beginning with a survey of functional variation methods in classical physics, we derive the Hartree-Fock theory from canonical quantization. Following a development of density functional theory, many-body perturbation theory, and other techniques of computational condensed matter physics, we perform a systematic study of metal-polyhydride impurities in T8 and T12 polyhedral oligomeric silsesquioxane (POSS) cage molecules. Second-quantized methods motivate the derivations throughout.

Document Type

Thesis - Campus Only

Copyright

Copyright by the authors.

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