A new algorithm for investigating strongly correlated systems using Hubbard model

Abstract

Abstract In this work for an interacting electrons system that obeys the Hubbard model, a new quantum Monte Carlo algorithm introduces for calculation of average Green function. This algorithm is applied to investigate the effects of electrons onsite Coulomb repulsion on the band structure of a square lattice in both single-site approximations such as dynamical mean field theory (DMFT) and multi-site approximations such as effective medium supercell approximation (EMSCA). The advantages of our algorithm in comparison to the Hirsch-Fye algorithm and also the Blankenbecler, Scalapino, and Sugar (BSS) algorithm are the elimination of instabilities resulting from the Metropolis algorithm in the accepting and rejecting configurations, stability at low temperatures, the elimination of systematic errors resulting from the update of the Green's function in the quantum Monte Carlo process, and considering different probabilities for each possible configuration. Finally, by using our algorithm, it is possible to calculate the interacting three-dimensional system's band structure and the density of states that obey the Hubbard model. We have applied our algorithm to an interactive two-dimensional square lattice. As a result, phase transition boundaries can be easily recognized through calculated bands for different repulsions. Our results show that critical Coulomb repulsion values for Mott transition are uc=9.05t and uc=2.4t for DMFT and BEMSCA respectively. This means that DMFT significantly overestimates band splitting due to electrons' Coulomb repulsion. We found by starting at low repulsions and then increasing electrons' Coulomb repulsion, a partially flatted valance band around the center of the first Brillouin zone appears, but disappears at high repulsions.