Efficient variational approach to the impurity problem and its application to the dynamical mean-field theory

Within the framework of exact diagonalization (ED), we compute the ground state of Anderson impurity problem using the variational approach based on the configuration interaction (CI) expansion. We demonstrate that an accurate ground state can be obtained by iteratively diagonalizing a matrix with the dimension that is less than 10% of the full Hamiltonian. The efficiency of the CI expansion for different problems is analyzed. By way of example, we apply this method to the single-site dynamical mean-field theory using ED as the impurity solver. Specifically, to demonstrate the usefulness of this approach, we solve the attractive Hubbard model in the grand-canonical ensemble, where the s-wave superconducting solution is explicitly obtained.