Quantum Monte Carlo simulation of generalized Kitaev models

Abstract

Frustrated spin systems generically suffer from the negative sign problem inherent in Monte Carlo methods. Since the severity of this problem is formulation dependent, optimization strategies can be put forward. We introduce a phase pinning approach in the realm of the auxiliary field quantum Monte Carlo algorithm. If we can find an antiunitary operator that commutes with the one-body Hamiltonian coupled to the auxiliary field, then the phase of the action is pinned to 0 and $\ensuremath{\pi}$. For generalized Kitaev models, we can successfully apply this strategy and observe a remarkable improvement of the average sign. We use this method to study the thermodynamical and dynamical properties of the Kitaev-Heisenberg model down to temperatures corresponding to half of the exchange coupling constant. Our dynamical data reveal finite temperature properties of ordered and spin-liquid phases inherent in this model.