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
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Authors commentsAdviser of the Diplomarbeit: Prof. Dr. Eberhard K. U. Groß
Created at2008-12-17 : 09:28:37
Last changed2015-02-27 : 08:24:46
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