Abstract
We investigate the spectrum of excited electronic states of various systems by a combination of three ab-initio techniques: density-functional theory, GW quasiparticle calculations, and the Bethe-Salpeter equation for coupled electronhole excited states. Results for three different materials are discussed: the optical spectrum of quartz, the optical response of the Ge(111)-(2×1) surface, and excited states of methane. The particular focus is on the interrelation of the excitations with the atomic geometry. In the case of Ge(111)-(2×l), the calculated spectra allow to distinguish between two nearly isoenergetic isomers of the surface. In the case of methane, it is shown that the geometry changes drastically during the transition from the ground state to the excited state.
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Rohlfing, M. (2002). The Role of the Geometric Structure for Electronic Excitations of Molecules and Surfaces. In: Krause, E., Jäger, W. (eds) High Performance Computing in Science and Engineering ’01. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-56034-7_17
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DOI: https://doi.org/10.1007/978-3-642-56034-7_17
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