Cluster solver for dynamical mean-field theory with linear scaling in inverse temperature

Abstract

Dynamical mean-field theory and its cluster extensions provide a very useful approach for examining phase transitions in model Hamiltonians and, in combination with electronic structure theory, constitute powerful methods to treat strongly correlated materials. The key advantage to the technique is that, unlike competing real-space methods, the sign problem is well controlled in the Hirsch-Fye (HF) quantum Monte Carlo used as an exact cluster solver. However, an important computational bottleneck remains; the HF method scales as the cube of the inverse temperature, β . This often makes simulations at low temperatures extremely challenging. We present here a method based on determinant quantum Monte Carlo which scales linearly in β , with a quadratic term that comes in to play for the number of time slices larger than hundred, and demonstrate that the sign problem is identical to HF.