Calculating correlated materials from first principles

Modern functional materials such as superconductors or magnets are underlain by interacting electrons. A detailed description of electronic correlations is important to understand these materials and to devise new applications.

Although exact solutions are restricted to a handful of simple models, the recent development of computational methods holds promise for a forthcoming breakthrough.

Dr. Oleg Janson from IFW Dresden wants to employ such state-of-the-art numerical methods and calculate correlations effects in real materials.

For this he received a grant for a Leibniz Junior Research Group in the 2019 Leibniz Competition. In cooperation with his colleagues at the Vienna University of Technology (TU Wien), Oleg Janson intends to combine conventional electronic structure methods based on the density functional theory (DFT) with the advanced many-body methods such as the dynamical mean field theory (DMFT) and its diagrammatic extensions.

In particular, the program package FPLO (Full-Potential, Local-Orbital) developed at the IFW Dresden will be combined with modern impurity solvers to facilitate numerically efficient DFT+DMFT calculations for real materials.

In this way, the physical properties of correlated materials can be studied and even predicted. Although this project resides in theoretical physics, its importance goes beyond basic research. The results can be used e.g. as a guidance for material development of novel electronic components.

Dr. Oleg Janson
o.janson@ifw-dresden.de