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Filtering by: Subject Hartree-Fock approximation -- Mathematical models

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

Creator:

Walsh, Kenneth Charles

Abstract:

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...

Resource Type:

Dissertation