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Theory of spectroscopy, dynamics and numerical methods for complex materials


DFG Research Unit FOR 1346

Dynamical Mean-Field Approach with Predictive Power for Strongly Correlated Materials

During the last few years conventional band-structure calculations in the local density approximation (LDA) have been merged with a modern many-body approach, the dynamical mean-field theory (DMFT), into a novel computational method referred to as LDA+DMFT. While this framework has proved to be a breakthrough for the realistic modeling of the electronic, magnetic, and structural properties of materials such as transition metals and their oxides, it still needs to be considerably advanced to be able to treat increasingly complex systems. This requires, for example, an improvement of the interface between the band structure and many-body constituents of the approach, the refinement and integration of efficient quantum impurity solvers, the realistic computation of free energies and forces, and the development of schemes to treat non-local correlations.

The goal of the Research Unit FOR 1346 is to develop the dynamical mean-field approach into a comprehensive computational scheme for the investigation of materials with strong electronic correlations. To this end it brings together experts in electronic band structure theory, materials science, many-body approaches, quantum impurity solvers, and numerical optimization techniques. The Research Unit FOR 1346 coordinates the development of electronic structure calculations on the basis of dynamical mean-field approaches within the German speaking part of Europe and is the first concerted research activity in this field worldwide. The ultimate goal of the Research Unit is to create a new standard of computational electronic structure scheme which is suitable to compute, and even predict, the properties of complex, correlated materials.

The Research Unit FOR 1346 is funded by the Deutsche For­schungs­ge­mein­schaft (DFG) since 2010. During its first funding period (August 2010 - July 2013) the Research Unit FOR 1346 made great progress in the combination of the main density-functional codes with the state-of-the-art DMFT solvers. The aim of the second funding period (August 2013 - July 2016) is to bring the dynamical mean-field approach to the full first-principles level, which is free from adjustable parameters.

For more information please visit the site of FOR 1346

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