FOR 1346:  Dynamical Mean-Field Approach with Predictive Power for Strongly Correlated Materials

• Subject Area: Physics
• Term: from 2010 to 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 143648101

In many chemical elements and their compounds electrons interact strongly - they are “strongly correlated”. In these systems even slight changes of an external parameter, e.g., temperature, pressure, magnetic field or doping, can lead to a very strong response. Examples are the very large changes in the resistivity at a metal-insulator transition and high temperature superconductivity.
These exceptional properties are not only interesting for basic research but also for future technological applications. For example, materials with correlated electrons play an important role in the construction of sensors and switches and the future development of novel electronic components with useful functionalities.
Due to the strong interaction between the quantum mechanical particles theoretical investigations of electronically correlated solids issue a great intellectual challenge. Here the development of the so-called “Dynamical Mean-Field Theory” (DMFT) marks a conceptual breakthrough. In particular, the merging of the DMFT with conventional methods for the computation of the electronic properties of solids during the last ten years has led to a powerful new tool for the investigation of correlated materials.
In spite of its successes this novel approach still needs to be considerably improved to make it applicable also in the case of complex electronic systems. This is precisely the goal of the Research Unit, which intends to lead the development of electronic structure calculations on the basis of dynamical mean-field approaches within the German speaking part of Europe. The main general objective is to ultimately create a new standard of computational electronic structure schemes, which is suitable to predict and compute the properties of complex, correlated materials.

• DFG Programme: Research Units
• International Connection: Austria, Czech Republic, Switzerland

Projects

• A self-consistent, relativistic implementation of the LSDA+DMFT method (Applicants Chioncel, Liviu ;  Ebert, Hubert )
• Doping of correlated oxides: Electronic structure and electron-lattice effects (Applicants Claessen, Ralph ;  Valenti, Maria Roser )
• Electronic structure of exemplary correlated materials (Applicants Haverkort, Maurits ;  Tjeng, Liu Hao )
• Energies and forces for materials with strong correlations (Applicants Blöchl, Peter E. ;  Kehrein, Stefan )
• LDA+DMFT approach to multi-band correlation phenomena: Susceptibilities and structural relaxation (Applicant Vollhardt, Dieter )
• Massively parallel simulations of strong electronic correlations: Realistic coulomb vertex and multiplet effects (Applicants Koch, Erik ;  Pavarini, Eva )
• Merging GW and dynamical mean-field theory (Applicants Held, Karsten ;  Kresse, Georg ;  Toschi, Alessandro )
• Quantum Monte Carlo impurity solvers for multi-orbital problems and frequency-dependent interactions (Applicants Assaad, Fakher Fakhry ;  Werner, Philipp )
• Realistic many-body approach to materials with strong nonlocal correlations (Applicant Lichtenstein, Alexander )
• Realistic theory of electronic correlations in nanoscopic systems (Applicants Sangiovanni, Giorgio ;  Wehling, Tim )
• Zentralprojekt (Applicant Vollhardt, Dieter )

• Spokesperson: Professor Dr. Dieter Vollhardt
• Deputy: Professor Dr. Alexander Lichtenstein