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Abstract

Beginning with a Density Functional Theory calculation and ending with a full many­body description, the theoretical methods relevant for this thesis are derived. They are used to simulate the dynamics of the thoroughly studied Nickeloxide crystal under the influence of a driving laser. The conditions in which various excitations are possible are being discussed, as well as how they behave in the time domain and how Auger­-Meitner decay influences this behaviour. Similar methods are applied to the completely different system of Sulphur-­hexafluoride. It is shown that a tuning laser can increase the effective exchange interaction, which couples various many­-body states. The experimental measurement is reproduced using several the­oretical methods. The presented technique is a contribution to the field of laser controlled chemical reactions. The last system under consideration is Holmium­-doped Gold. The electron capture spectrum of Holmium is calculated, and the effect of Auger­-Meitner decay and the Gold environment incorporated as a self­-energy. This ab initio approach leads to a novel degree of agreement with the experimental measurement, paving the way to eventually extracting the mass of the electron neutrino from the results.