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Excited states properties of nanostructures and biomolecules through time dependent density functional theory

Authors: A. Castro, M.A.L. Marques, X. Lopez, D. Varsano, and A. Rubio

Ref.: in Modeling and Simulating Materials Nanoworld, Vol.44, ed. by P. Vincenzini and F. Zerbetto, ISBN: 88-86538-47-2 (Techna Group, Faenza), 329-336 (2004)

Abstract: We investigate the feasibility of constructing a theoretical and computational framework to study, from first principles, the electronic excited states of finite systems in the scale of nanostructures and biomolecules. The theoretical foundations are rooted in time-dependent density functional theory. We have looked at both the linear and non-linear coupling between the electronic/nuclear degrees of freedom and the exciting electromagnetic field. We will present results on linear optical ab-sorption spectra, and on photo-induced dynamics of the systems driven on excited states energy surfaces, e.g. photoisomerization. The selected examples include the azobenzene chromophore, the formaldimine molecule, and the singly ionized Helium trimer. The computational design and techniques will also be presented.

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