Zweikomponentige Methoden im Rahmen der zeitabhängigen Dichtefunktionaltheorie - Theorie, Implementierung und Anwendung
Abstract
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
Spin-Bahn-Kopplung; MetallclusterSpin-orbit coupling; Time-dependent density functional theory; Organic light-emitting diodes; Zeitabhängige Dichtefunktionaltheorie; Metal clusters; Organische LeuchtdiodenISBN
9783731504283Publisher
KIT Scientific PublishingPublisher website
http://www.ksp.kit.edu/Publication date and place
2015Classification
Chemistry