Regensburg 2010 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 59: Poster Session II (Nanostructures at surfaces: Dots, particles, clusters; Nanostructures at surfaces: arrays; Nanostructures at surfaces: Wires, tubes; Nanostructures at surfaces: Other; Plasmonics and nanooptics; Metal substrates: Epitaxy and growth; Metal substrates: Solid-liquid interfaces; Metal substrates: Adsoprtion of organic / bio molecules; Metal substrates: Adsoprtion of inorganic molecules; Metal substrates: Adsoprtion of O and/or H; Metal substrates: Clean surfaces; Density functional theory and beyond for real materials)

O 59.115: Poster

Mittwoch, 24. März 2010, 17:45–20:30, Poster B1

Non adiabatic effects in photo excited electronic states from ab initio Green’s function method — •Marcin Kaczmarski, Yuchen Ma, and MIchael Rohlfing — University of Osnabrueck, Department of Physics, Barbarastrasse 7, 49076 Osnabrueck, Germany

In this work we apply a universal diabatization method by Baer [Chem. Phys. Lett. 35, 112 (1975)] for the description of electronic excited states. A diabatization denotes a unitary transformation which allows for incorporating non adiabatic effects into the quantum Hamiltonian expressed in the adiabatic representation. A typical example is the occurrence of avoided crossings in the potential energy surface as a result of the Born-Oppenheimer approximation, for instance in the case of the retinal chromophore. We present analytical and numerical calculations for the diabatic states in the context of Green’s function based ab initio many body perturbation theory (density functional theory plus GW method plus Bethe-Salpeter equation, DFT-GW-BSE). We present the calculation of the adiabatic and diabatic lowest excited electronic states of HeH⁺ and the retinal chromophore molecule.