Despite intense work over decades the transition metal chalcogenides still hold a large number of mysteries, which await to be unraveled. Among these are striking metal-insulator transitions, unexpected crystallographic transformations and exciting types of magnetic order. While the presence of both strong electronic correlations and electron-phonon coupling in these compounds has put existing theories to the test, only recently the combination of ab initio electronic structure calculations and dynamical mean field theory has allowed to successfully describe some phenomena. In this talk I will concentrate on the density functional aspect and discuss, how it can contribute to our understanding of correlated electron systems.

Université d’Augsburg