Ultrafast electron dynamics in molecules within density-matrix-based configuration interaction framework Kochetov, Vladislav , 1995- (VerfasserIn) Bokarev, Sergey I. , 1984- (AkademischeR BetreuerIn) Kühn, Oliver , 1964- (AkademischeR BetreuerIn) Tremblay, Jean Christophe (AkademischeR BetreuerIn) Universität Rostock (Grad-verleihende Institution) Universität Rostock Mathematisch-Naturwissenschaftliche Fakultät (Grad-verleihende Institution) Text theses Text Hochschulschrift 2023 19. Mai 2023 eng ger electronic resourceremoteComputermedienOnline-Ressourceapplication/pdf1 Online-Ressource (V, 114 Seiten) Illustrationen, Diagramme The main goal of this thesis is to present the results of work concerning photon-induced ultrafast spin dynamics being theoretically modeled within the framework of ab-initio calculations. The effect of chemical structure on the ultrafast spin-flip dynamics in core-excited states of transition metal complexes has been studied. Detailed analysis of spin-orbit coupling-driven dynamics in core-excited states, based on the preselection of states and utilizing the Wigner-Eckart theorem, is conducted. A general framework to numerically simulate the ultrafast electron dynamics was developed.<eng> Open Access Urheberrechtsschutz 1.0 vorgelegt von Vladislav Kochetov Enthält Zeitschriftenartikel GutachterInnen: Sergey I. Bokarev (University of Rostock) ; Oliver Kühn (University of Rostock) ; Jean-Christophe Tremblay (University of Lorraine) Dissertation Universität Rostock 2023 Kumulative Dissertation 530 539.6 530 https://purl.uni-rostock.de/rosdok/id00004451 https://doi.org/10.18453/rosdok_id00004451 https://nbn-resolving.org/urn:nbn:de:gbv:28-rosdok_id00004451-9 https://d-nb.info/1308009976/34 Ultrafast electron dynamics in molecules within density-matrix-based configuration interaction framework--(DE-627)1867618168 urn:nbn:de:gbv:28-rosdok_id00004451-9 doi: 10.18453/rosdok_id00004451 oclc: 1407199688 ppn: (DE-627)1867616874