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We have developed a multi-orbital approach to compute the electronicstructure of a quantum impurity using the non-crossing approximation. Thecalculation starts with a mean-field evaluation of the system's electronicstructure using a standard quantum chemistry code. Here we use densityfunctional theory (DFT). We transformed the one-electron structure into animpurity Hamiltonian by using maximally localized Wannier functions (MLWF).Hence, we have developed a method to study the Kondo effect in systems based onan initial one-electron calculation. We have applied our methodology to acopper phthalocyanine molecule chemisorbed on Ag (100), and we have describedits spectral function for three different cases where the molecule presents asingle spin or two spins with ferro- and anti-ferromagnetic exchange couplings.We find that the use of broken-symmetry mean-field theories such as Kohn-ShamDFT cannot deal with the complexity of the spin of open-shell molecules onmetal surfaces and extra modeling is needed.

Multi-orbital Non-Crossing Approximation from maximally localized Wannier functions: the Kondo signature of copper phthalocyanine on Ag (100)