DFT+DMFT methods for strongly-correlated systems

Whenever standard density functional theory fails because of strong correlations, the dynamical mean-field theory comes into play. This theory, developed in the early nineties, is one of the most successful approaches for describing strongly-correlated systems and Mott transitions.

We work on up-to-date implementations of the DFT+DMFT framework, constantly implementing new features into our code packages that are released as the TRIQS/DFTTools application. At the moment there is an interface to the Wien2k band structure code, and several DMFT solvers and post-processing tools.

Relevant Publications:

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Spin-Orbit Coupling, Topology, and Strong Correlations

Phase diagram of the Kane-Mele-Hubbard model
Topological states of matter received increasing attention in recent years due to their fascinating properties. Strong spin-orbit coupling is a key element for this effect to show up in real materials. In this project, we are interested in the mutual influence of spin-orbit coupling and strong electron correlations, and possible realisations of topological phases in strongly-correlated materials. This project is funded by the FWF through the START program. Relevant Publications:

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Thermoelectricity in Manganese Pnictides (FWF)

In this project, funded by the FWF, we investigate the importance of electronic correlations on the thermoelectric properties of manganese pnictides. For more information, visit the project page. Relevant publications:

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Latest Publications

Ab initio prediction of a two-dimensional variant of the iridate IrO2
A. Smolyanyuk, I.I. Mazin, M. Aichhorn, and L. Boeri

Fork Tensor Product States - Efficient Three Orbital Real Time DMFT Solver
Daniel Bauernfeind, Manuel Zingl, Robert Triebl, Markus Aichhorn, Hans Gerd Evertz

Search for high-Tc conventional superconductivity at megabar pressures in the lithium-sulfur system
Christian Kokail, Christoph Heil, Lilia Boeri