Graduate Thesis Or Dissertation
 

Immersion energies of atoms in jellium

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https://ir.library.oregonstate.edu/concern/graduate_thesis_or_dissertations/9w0326666

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  • Immersion energies of atoms in a jellium environment were calculated using density functional theory and the Kohn-Sham (KS) equations. It was found that the KS scheme does not destroy an existing axial symmetry of the electron structure of the impurity atom. The definition of phase shifts was extended to those problems and it was shown that they are m-dependent. A suitable cut-off for the l-values was found in the partial wave analysis of the scattered states. The Kohn-Sham equations were solved numerically on a computer. Results for H and Fe were analyzed. The results for H are in reasonable agreement with previously reported data. Differences are possibly due to a difference in the choice for the cut-off of the l-values.
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