Quantum Monte Carlo calculation of the finite temperature Mott-Hubbard transition

Abstract

We present clear numerical evidence for the coexistence of metallic and insulating dynamical mean field theory(DMFT) solutions in a half-filled single-band Hubbard model with bare semicircular density of states at finite temperatures. Quantum Monte Carlo(QMC) method is used to solve the DMFT equations. We discuss important technical aspects of the DMFT-QMC which need to be taken into account in order to obtain the reliable results near the coexistence region. Among them are the critical slowing down of the iterative solutions near phase boundaries, the convergence criteria for the DMFT iterations, the interpolation of the discretized Green's function and the reduction of QMC statistical and systematic errors. Comparison of our results with those of other numerical methods is presented in a phase diagram.