Diagrammatic Monte Carlo method for impurity models with general interactions and hybridizations

Abstract

We present a diagrammatic Monte Carlo method for quantum impurity problems with general interactions and general hybridization functions. Our method uses a recursive determinant scheme to sample diagrams for the scattering amplitude. Unlike in other methods for general impurity problems, an approximation of the continuous hybridization function by a finite number of bath states is not needed and accessing low temperatures does not incur an exponential cost. We test the method for the example of molecular systems, where we systematically vary temperature, interatomic distance, and basis set size. We further apply the method to an impurity problem generated by a self-energy embedding calculation of correlated antiferromagnetic NiO. We find that the method is ideal for quantum impurity problems with a large number of orbitals but only moderate correlations.