Strong-coupling solver for the quantum impurity model

We propose a fast impurity solver for the general quantum impurity model based on the perturbation theory around the atomic limit, which can be used in combination with the local density approximation LDA and the dynamical mean-field theory DMFT . We benchmark the solver in the two-band Hubbard model within DMFT against quantum Monte Carlo QMC and numerical renormalization-group NRG results. We find that the solver works very well in the paramagnetic Mott insulator phase. We also apply this impurity solver to the DMFT study of the antiferromagnetic phase transition in the unfrustrated Bethe lattice. The Neel temperature obtained by the fast impurity solver agrees very well with the QMC results in the large Hubbard U limit. The method is a promising tool to be used in combination with the LDA+DMFT to study Mott insulators starting from first principles.