Development and Application of Efficient Methods for the Dynamic Simulation of Charge Transport in Organic Semiconductors

This work focuses on simulating the dynamics of an excess charge carrier in organic semiconductors. A multi-scale method, which combines quantum mechanical and molecular mechanical approaches, is further developed and evaluated. The method is applied in the calculation of temperature dependent charge carrier mobilities of various materials, ranging from single crystals to amorphous solids. Furthermore, efficient methods for the calculation of charge transfer integrals are assessed.