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MO: Fachverband Molekülphysik

MO 3: Quantum Chemistry

MO 3.1: Hauptvortrag

Montag, 12. März 2012, 14:00–14:30, V38.02

Quantum chemical description of photo-induced molecular processes — •Andreas Dreuw — Interdisziplinäres Zentrum für wissenschaftliches Rechnen, Univeristät Heidelberg, Deutschland

The development of quantum chemical methods and their application to photo-induced processes in chemistry, biology and physics is one of the most active research fields of contemporary theoretical chemistry. Here, we review briefly existing theoretical approaches and own developments in this field focussing on time-dependent density functional theory and the algebraic diagrammatic construction (ADC) of the polarisation propagator. It will be shown how quantum chemical calculation can lead to an in depth understanding of electronic spectra. Results for photo-electron spectra of small molecules will be shown and the two-poton absorption spectrum of octatetraene will be analyzed.