Solid State Physics
Justus-Liebig-Universität Gießen
Institut für Theoretische Physik, Quantum Field Theory
Aggregates of molecular clusters with adamantane-based cores as we investigate in the FOR2824 DFG research project are characterized by outstanding non-linear optical properties. They are capable to convert low intensity infrared direction into highly directional white light. The conversion mechanism is currently unknown, as well as the intertwinement between structural, electronic and optical properties. In order to understand the white light generation, we calculate in this work the electronic and optical properties of molecular clusters from first principles. Thereby we develop and apply algorithms for the simulation of the optical response within DFT and its extensions. In particular, we calculate the spectroscopic signatures of the investigated systems and compare them with the measurements performed by our project partners. The same methods are furthermore applied for the investigation of ferroelectric solid solutions, which are in the focus of the FOR5044 DFG research unit.