Ultrafast electron dynamics in molecules within density-matrix-based configuration interaction framework

Vladislav Kochetov

doi:10.18453/rosdok_id00004451

Vladislav Kochetov

Ultrafast electron dynamics in molecules within density-matrix-based configuration interaction framework

Universität Rostock, 2023

https://doi.org/10.18453/rosdok_id00004451

Abstract: 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.

Dissertation Freier Zugang

Titel:

Ultrafast electron dynamics in molecules within density-matrix-based configuration interaction framework

Beteiligte Personen:

Vladislav Kochetov[VerfasserIn]
	0000-0002-9059-2948
	1306595231
Sergey I. Bokarev[AkademischeR BetreuerIn]
	0000-0003-0779-5013
	1210560798
	University of Rostock
Oliver Kühn[AkademischeR BetreuerIn]
	0000-0002-5132-2961
	141056487
	University of Rostock
Jean Christophe Tremblay[AkademischeR BetreuerIn]
	0000-0001-8021-7063
	1167532341

Beteiligte Körperschaften:

Universität Rostock[Grad-verleihende Institution]
	38329-6
Universität Rostock. Mathematisch-Naturwissenschaftliche Fakultät[Grad-verleihende Institution]
	2147083-2

Zusammenfassung:

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. [Englisch]

Dokumenttyp:

Dissertation

Einrichtung:

Mathematisch-Naturwissenschaftliche Fakultät

Sprache:

Englisch

Sachgruppe der DNB:

530 Physik

Veröffentlichung /
Entstehung:

Rostock: Universität Rostock

2023

Verantwortlichkeitsangabe: