The research activities of the Computational Modeling of Nanostructured Materials (CMNM) Group are focussed on the theoretical modeling of nanostructured materials. The goal of our work is the prediction and/or optimization of structural, electronic, magnetic and dynamic properties of novel nanostructured materials and their exploitation for energy (e.g. magneto-thermoelectric), technological (e.g. magnetic recording media, sensors) and biomedical (e.g. magnetic hyperthermia and contrast agents for cancer treatment, biosensors) applications. Our work is initiated from/or compared with experimental findings from our collaborators.
Our studies are performed in different length scales ranging from electronic structure calculations and atomistic simulations and reaching the mesoscopic scale. Recently, we have developed a multiscale modeling approach that incorporates these different length scale calculations. Our research is mainly problem-driven rather than technique-driven and as such it combines various approaches and numerical techniques (i.e. effective theories, ab-initio calculations, Monte Carlo simulations etc.) to guide the design of novel high-performance nanostructured materials.