Bottom-up Modeling of Energy- and Charge Transport in N-Heteropolycycles using Multi-scale Methods
Subject Area General Theoretical Chemistry
Prof. Elstner - PCI, KIT
In this project we will develop and apply a fragment-based multi-scale methodology for the simulation of charge and energy transport in N-Heteropolycycles. The method is based on the approximative quantum chemistry method DFTB and force field approaches, which are coupled via a QM/MM interface, and the use of non-adiabatic propagation techniques (‘surface hopping’, Ehrenfest) allows an unbiased propagation of either charge carriers or electronic excitations. One the one hand, the method will be further improved (e.g. implementation of range-separated DFT functionals) and on the other hand, the method will be applied for the design of new materials in close collaboration with experiments as well as to the calculations of mobilities.