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.
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