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Zweikomponentige Methoden im Rahmen der zeitabhängigen Dichtefunktionaltheorie - Theorie, Implementierung und Anwendung (2021)

Kühn, Michael

KIT Scientific Publishing

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Publication Date: 2024-04-05

Description: This book reports on the derivation, implementation and application of two-component methods in the framework of time-dependent density functional theory. These methods allow the calculation of electronic transitions as well as the calculation of the correlation contribution to the electronic ground-state energy (RPA) and to the orbital energies (GW) including spin-orbit coupling. The focus of the applications is put on organic light-emitting diodes and clusters of heavy metals.

Keywords: QD1-999 ; Spin-Bahn-Kopplung ; MetallclusterSpin-orbit coupling ; Time-dependent density functional theory ; Organic light-emitting diodes ; Zeitabhängige Dichtefunktionaltheorie ; Metal clusters ; Organische Leuchtdioden ; thema EDItEUR::P Mathematics and Science::PN Chemistry

Language: German

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