Master Thesis

FZJ-2015-01684

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Calculations of atomic multiplets across the periodic table

Zhang, Q. (Corresponding Author)

2014

Please use a persistent id in citations: http://hdl.handle.net/2128/8437

Abstract: The goal of this thesis is to develop a simulation tool for the calculation and visualization of the multiplet structure of all atoms across the periodic table. The starting point are self- consistent calculations in the spherical-potential approximation. For the resulting atomic levels we calculate the ab-initio Slater parameters that define the electron-electron repulsion term of the many-body Hamiltonian. We then construct the eigen-states of the Hamiltonian on an open shell by constructing the multiplet states using the angular momentum ladder operators and, where necessary, seniority. Finally, we include spin-orbit coupling, using the ab-initio coupling constants determined from the self-consistent radial potentials.

Keyword(s): Unveröffentlichte Hochschulschrift

Note: RWTH Aachen, Masterarbeit, 2014

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Contributing Institute(s):

1. German Research School for Simulation Sciences (GRS)

Research Program(s):

1. 424 - Exploratory materials and phenomena (POF2-424) (POF2-424)
2. 89574 - Theory, modelling and simulation (POF2-89574) (POF2-89574)

Appears in the scientific report 2014

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Database coverage:

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