Graduate Thesis Or Dissertation

 

Hartree-Fock electronic structure calculations forfree atoms and immersed atoms in an electron gas Public Deposited

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  • Electronic structure calculations for free and immersed atoms are performed in the context of unrestricted Hartree-Fock Theory. Spherical symmetry is broken, lifting de-generacies in electronic configurations involving the magnetic quantum number m. Basis sets, produced from density functional theory, are then explored for completeness. Com-parison to spectroscopic data is done by a configurational interaction of the appropriate L and S symmetry. Finally, a perturbation technique by L¨owdin is used to couple the bound atomic states to a neutral, uniform background electronic gas (jellium).
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