Paper detail

Efficient treatment of the high-frequency tail of the self-energy function and its relevance for multi-orbital models

In this paper, we present an efficient and stable method to determine the one-particle Green's function in the hybridization-expansion continuous-time (CT-HYB) quantum Monte Carlo method, within the framework of the dynamical mean-field theory. The high-frequency tail of the impurity self-energy is replaced with a noise-free function determined by a dual-expansion around the atomic limit. This method does not depend on the explicit form of the interaction term. More advantageous, it does not introduce any additional numerical cost to the CT-HYB simulation. We discuss the symmetries of the two-particle vertex, which can be used to optimize the simulation of the four-point correlation functions in the CT-HYB. Here, we adopt it to accelerate the dual-expansion calculation, which turns out to be especially suitable for the study of material systems with complicated band structures. As an application, a two-orbital Anderson impurity model with a general on-site interaction form is studied. The phase diagram is extracted as a function of the Coulomb interactions for two different Hund's coupling strengths. In the presence of the hybridization between different orbitals, for smaller interaction strengths, this model shows a transition from metal to band-insulator. Increasing the interaction strengths, this transition is replaced by a crossover from Mott insulator to band-insulator behavior.