The number of intriguing electronic materials is exploding with completely new emerging classes that have been unknown few years ago. Among them, Topological Insulators, Weyl Semimetals, 2D Materials, or novel Organic Semiconductors are discussed regarding specific transport properties. Theoretical approaches can describe the electronic properties in such emerging materials. However, the understanding of charge transport properties is a much more challenging endeavor because it can be influenced by disorder or other perturbations invisible to optical spectroscopy. At an early stage of novel materials, this clearly demands strong support by transport simulations studies. However, from the theoretical side there is currently only little support because efficient approaches are lacking for transport. Current tools either suffer from a lack of accuracy or scale badly with the system size.
In this presentation, I will introduce a method that aims at closing this gap of current research. I will demonstrate for few cases how large-scale charge transport and spin transport simulations based on the Kubo method in combination with accurate electronic-structure simulations can lead to an in-depth understanding of transport signatures which remain otherwise unexplained.