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Understanding electronic and vibrational properties of organic semiconductors and framework structures using density-functional theory in combination with machine-learned force fields | ||
The focus of our research is on understanding charge and heat transport in organic semiconductors and metal-organic framework structures. For that we simulate the electronic band structures and phonon properties of materials and perform non-equilibrium molecular-dynamics simulations, where recently developed self-parametrizing machine-learned force fields for describing inter-atomic interactions are of particular interest. During the bachelor thesis students get involved in that research performing corresponding simulations and analyzing the obtained results in close collaboration with the members of our team. contact: Egbert Zojer (egbert.zojer@tugraz.at) | ||
Institute of Solid State Physics
