Bottom-up modelling of energy and charge transfer properties of N-heteropolycycles using multi-scale methods (B02)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2017
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 281029004

The aim of the third funding period is the further development of multiscale methods and their application to N-heteropolycycles in collaboration with the experimental colleagues of the CRC. We have developed a formalism for electron transfer and the transport of Frenkel excitons, which will be automated and optimised in the next step in order to be able to routinely simulate the transfer in 2 or 3 dimensions. In addition to crystal structures, thin films will also be modelled and their conductivity will be studied.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1249: N-Heteropolycycles as Functional Materials
• Applicant Institution: Ruprecht-Karls-Universität Heidelberg
• Project Head: Professor Dr. Marcus Elstner