Charge Transport in Molecular Devices via DFT+DMFT

As we are entering the nano-world, the modeling of electronic and spintronic devices is facing some great challenges. One has indeed to describe on the same footing material-specific properties, quantum behaviors and strong correlation effects in and out-of equilibrium. In this context, new opportunities are offered by extending Dynamical Mean-Field Theory (DMFT) to transport problems and by combining it with the non-equilibrium Green's function formalism. This method can accurately describe Kondo physics, Coulomb blockade as well as finite-bias effects, such as spin excitations, in molecular devices. After discussing some details of our implementation, we will present several applications to the transport properties of molecules comprising a few radical centers with a variety of magnetic ground states.