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Time-dependent electron localization function
Burnus, Tobias

Main titleTime-dependent electron localization function
AuthorBurnus, Tobias
No. of Pages90 S.
KeywordsTime-dependent density-functional theory, zeitabhängige Dichtefunktionaltheorie, Elektronen-Lokalisierungsfunktion
Classification (DDC)530 Physics
AbstractThe electron localization function ELF, which is crafted to reveal chemical bonds and their properties, has been generalized to the time-dependent regime. This allows the time-resolved visualization of the formation, modulation and breaking of bonds and gives thus insight into the dynamics of excited electrons. This has been illustrated by the pi–pi* transition of ethyne induced by a laser field, and by the destruction of bonds and the formation of lone-pairs in a scattering process of a proton with ethene.
In the second part, an optimal control algorithm is used to determine an optimized laser pulse of a HOMO–LUMO transition of the diatomic molecule lithium fluoride.
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FU DepartmentDepartment of Physics
Other affiliation(s)Institut für Theoretische Physik
Year of publication2004
Type of documentBachelor thesis
LanguageEnglish
Terms of use/RightsEveryone may use this work according to the terms and conditions of the Lizenz für die freie Nutzung unveränderter Inhalte (Licence for Free Usage of Invariable Content). The licence text can be obtained at http://www.ifross.de/Lizenzen/LizenzFuerUnveraenderteInhalte.html.
Authors commentsAdviser of the Diplomarbeit: Prof. Dr. Eberhard K. U. Groß
Created at2008-12-17 : 09:28:37
Last changed2009-04-07 : 11:55:28
 
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