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Electronic structure of cyanocobalamin: DFT+QMC study

We study the electronic structure and the magnetic correlations of cyanocobalamin ($C_{63}H_{88}CoN_{14}O_{14}P$) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition metal impurity in a semiconductor host. Here, we first determine the parameters of the Anderson Hamiltonian by performing density functional theory (DFT) calculations. Then, we use the quantum Monte Carlo (QMC) technique to obtain the electronic structure and the magnetic correlation functions for this effective model. We find that new electronic states, which correspond to impurity bound states, form above the lowest unoccupied level of the host semiconductor. These new states derive from the atomic orbitals at the cobalt site and the rest of the molecule. We observe that magnetic moments develop at the Co($3d_ν$) orbitals and over the surrounding sites. We also observe that antiferromagnetic correlations exist between the Co($3d_ν$) orbitals and the surrounding atoms. These antiferromagnetic correlations depend on the filling of the impurity bound states.