Finite-temperature auxiliary-field quantum Monte Carlo: Self-consistent constraint and systematic approach to low temperatures

Abstract

We describe an approach for many-body calculations with a finite-temperature, grand canonical ensemble formalism using auxiliary-field quantum Monte Carlo (AFQMC) with a self-consistent constraint to control the sign problem. The usual AFQMC formalism of Blankenbecler, Scalapino, and Sugar suffers from the sign problem with most physical Hamiltonians, as is well known. Building on earlier ideas to constrain the paths in auxiliary-field space [Phys. Rev. Lett. \textbf{83}, 2777 (1999)] and incorporating recent developments in zero-temperature, canonical-ensemble methods, we discuss how a self-consistent constraint can be introduced in the finite-temperature, grand-canonical-ensemble framework. This together with several other algorithmic improvements discussed here leads to a more accurate, more efficient, and numerically more stable approach for finite-temperature calculations. We carry out a systematic benchmark study in the two-dimensional repulsive Hubbard model at $1/8$ doping. Temperatures as low as $T=1/80$ (in units of hopping) are reached. The finite-temperature method is exact at very high temperatures, and approaches the result of the zero-temperature constrained-path AFQMC as temperature is lowered. The benchmark shows that systematically accurate results are obtained for thermodynamic properties.