Modelling and Simulations

In order to tailor the properties of new materials, an understanding of the fundamental physical properties behind is essential. In particular, the mutual influence of crystal structure, electronic and magnetic properties requires not only accurate measurement methods but also simulations to compare with. In addition to cooperations with national and international research groups in the fields of theoretical physics, chemistry and materials science, we ourselves have experience in the application of density functional theory (DFT) with icluding different approximations for the description of metallic and also molecular systems.

This website is still under construction. Soon there will be more information about the DFT methods employed.