In a quantum mechanical description of the Kondo effect, the single spin of the magnetic atom or molecule creates a loosely bound electronic open-shell singlet with one of the electrons from the metallic surface. A sharp resonance, the Kondo resonance, present near the Fermi level is an experimental manifestation of this effect. The Kondo effect is profoundly interesting because the arising magnetic behavior comes from few unpaired electrons and, therefore, is of purely quantum multi-determinantal nature and cannot be simulated successfully by one-body approximations such as Hartree-Fock (HF) or Density Functional Theory (DFT) with approximate functionals. In order to perform quantitative calculations of the Kondo phenomena we use Dynamical Mean Field Theory (DMFT) that can be understood as a QM/QM embedding method and therefore allows us to correctly describe the coupling between the magnetic atom d-electrons and the surface conduction band. We will present newly developed updates to the DMFT method that allow us to calculate the Kondo problem in an ab-initio manner without any experimental parametrization. This approach will be tested on a series of magnetic atoms and molecular systems deposited on a graphene in order to calculate Kondo temperatures and photoelectron spectra.

Quantitative description of Kondo effect using Dynamical Mean Field Theory

246th National Meeting (2013)

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