Time-dependent density functional theory

project description

The time-dependent generalisation of the density functional theory (DFT) has been developed intensively for the last decade. It provides an expansion of the DFT-formalism to dynamic phenomenons. The method's relevance is significant due to the numerous important applications such as excitations of atoms, molecules and solids by strong laser radiation or collision with highly charged ions and optical and kinetic properties of solids and nano structures. Despite the initial success there is still a lack of understanding of the dynamic effective electron interaction. As that is the theory's key variable, it is also the major obstacle for the theory's practical application. Within the scope of the research project we analyse the general characteristics of the dynamic exchange correlation kernel, which describes the effective electron interaction. The exchange correlation kernel's exact non-local properties play a decisive role in the band gap problem, which has been persisting for a long time. As demonstrated in our publication the exchange correlation kernel's non-vanishing contribution to the band gap in spacious systems arises from the divergence of the expansion of the kernel's non-locality. That work's obvious prosecution is to apply this understanding on tangible systems and to examinate the kernel's behaviour at the excitation energies as a function of system variables. Our main goal is to obtain approximations for the dynamic exchange correlation kernel, which are adaptive in practice.

project data
project managementProf. Dr. Oleg Pankratov
participantsDipl.-Phys. Ralf Stubner, Dr. Ilya Tokatly
keywordstime-dependent density functional theory, dynamic exchange-correlation-kernel, diagrammatic many-body-theoretical expansion, Kohn-Sham Green-Functions
duration2001-04-01 - 2003-04-01
sponsorsGerman Research Foundation
contactphone +49 9131 8528824
fax +49 9131 8528833

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