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Theoretical Description of Excited States and Optical Properties of Transition Metal Complexes in the Framework of the Bethe–Salpeter Equation

Gui, Xin

Abstract (englisch):
Optical properties of mono- and oligonuclear transition metal complexes have been investigated theoretically using the Bethe-Salpeter equation (BSE) approach applied within the GW approximation and compared to experiment. The BSE formalism is equally efficient to the time-dependent density functional theory (TDDFT), while it can overcome the charge-transfer (CT) problems associated with the latter. The performance of the GW/BSE method has been assessed for molecular excitation energies, and its application to the real-world coinage metal complexes has been validated.

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Volltext §
DOI: 10.5445/IR/1000127927
Veröffentlicht am 27.01.2021
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Physikalische Chemie (IPC)
Publikationstyp Hochschulschrift
Publikationsdatum 27.01.2021
Sprache Englisch
Identifikator KITopen-ID: 1000127927
Verlag Karlsruher Institut für Technologie (KIT)
Umfang VII, 107 S.
Art der Arbeit Dissertation
Fakultät Fakultät für Chemie und Biowissenschaften (CHEM-BIO)
Institut Institut für Physikalische Chemie (IPC)
Prüfungsdatum 08.12.2020
Referent/Betreuer Prof. W. M. Klopper
Schlagwörter Bethe-Salpeter equation, GW approximation, transition metal complex, excited state, charge-transfer
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