Quantum theory of matter

We lead cutting-edge research in the development of a large variety of first principles electronic structure methods, including quantum Monte Carlo, density functional theory, many-body perturbation theory, and dynamical mean field theory, as well as semi-empirical methods based on ligand-field multiplet theory. We also aim to extend the theoretical and computational formalisms to couple the lattice and ionic motion with the electronic degrees of freedom, in particular, in the context of non-harmonic phonons and of molecular dynamics with quantum nuclei. We develop theories and codes dedicated to electron and photon spectroscopies in the infrared, UV-visible and X-ray ranges. The applications include minerals, gemstones and functional materials exhibiting properties such as magnetism, superconductivity and thermoelectricity.