The description of strongly correlated systems by simplified model Hamiltonians meets its limitations in the assignment of realistic parameters for real compounds. Simple electronic structure methods describe successfully complex, weakly interacting compounds, but fail in the description of strong electronic correlations. The goal of the project is the improvement of the microscopic description for strongly correlated compounds by creating a closer connection of these two seemingly complementary approaches.

Our research program focusses on the theoretical description of phase transitions with competing interactions in complex compounds containing d-elements or f-elements and non-metallic components. Based on density functional calculations and subsequent modelling of the relevant couplings, our work aims at a quantitative predictive theory to describe orbital correlations and exchange couplings on microscopic fundamentals.