eprintid: 30023
rev_number: 12
eprint_status: archive
userid: 5926
dir: disk0/00/03/00/23
datestamp: 2021-06-01 06:28:56
lastmod: 2021-06-14 12:42:34
status_changed: 2021-06-01 06:28:56
type: doctoralThesis
metadata_visibility: show
creators_name: Heinze, Simon
title: Material­specific Simulations of many­body Electron Dynamics
subjects: ddc-530
divisions: i-130300
adv_faculty: af-13
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.
date: 2021
id_scheme: DOI
id_number: 10.11588/heidok.00030023
ppn_swb: 1760412953
own_urn: urn:nbn:de:bsz:16-heidok-300230
date_accepted: 2021-05-19
advisor: HASH(0x561a62849490)
language: eng
bibsort: HEINZESIMOMATERIALSP2021
full_text_status: public
place_of_pub: Heidelberg
citation:   Heinze, Simon  (2021) Material­specific Simulations of many­body Electron Dynamics.  [Dissertation]     
document_url: https://archiv.ub.uni-heidelberg.de/volltextserver/30023/1/SimonHeinze-Dissertation.pdf