We present a quantum Monte Carlo (QMC) technique for calculating the exact finite-temperature properties of Bose-Fermi mixtures. The Bose-Fermi auxiliary-field quantum Monte Carlo (BFAFQMC) algorithm combines two methods, a finite-temperature AFQMC algorithm for bosons and a variant of the standard AFQMC algorithm for fermions, into one algorithm for mixtures. We demonstrate the accuracy of our method by comparing its results for the Bose-Hubbard and Bose-Fermi-Hubbard models against those produced using exact diagonalization for small systems. Comparisons are also made with mean-field theory and the worm algorithm for larger systems. As is the case with most fermion Hamiltonians, a sign or phase problem is present in the BFAFQMC algorithm. We discuss the nature of these problems in this framework and describe how they can be controlled with well-studied approximations to expand the BFAFQMC algorithm's reach. This algorithm can serve as an essential tool for answering many unresolved questions about many-body physics in mixed Bose-Fermi systems.
The unitary Fermi gas (UFG) is a strongly correlated system of two-species (spin-1/2) fermions with a short-range attractive interaction modeled by a contact interaction and has attracted much interest across different disciplines. The UFG is considered a paradigm for strongly correlated superfluids and has been investigated extensively, with generally good agreement found between theory and experiment. However, the extent of a pseudogap regime above the critical temperature
Tc for superfluidity is still debated both theoretically and experimentally. Here we study thermodynamic properties of the UFG across the superfluid phase transition using finite-temperature lattice auxiliary-field quantum Monte Carlo (AFMC) methods in the canonical ensemble of fixed particle numbers. We extrapolate our lattice AFMC results to the continuous time and continuum limits, thus removing the systematic error associated with the finite filling factor of previous AFMC studies. We determine the critical temperature to be
Tc=0.16(1)TF. For the largest particle number studied
N=114, the energy-staggering pairing gap is suppressed above a pairing scale temperature of
T∗≈0.2TF. The spin susceptibility displays moderate suppression above
Tc with a spin gap temperature of
Ts≈0.2TF. We also calculate a free energy-staggering pairing gap, which shows substantially reduced statistical errors when compared with the energy-staggering gap, allowing for a clear signature of pairing correlations in the finite-size system. All results indicate that the pseudogap regime is narrow, with pseudogap signatures emerging at temperatures below
T∗≈0.2TF. The reduced statistical errors of the free energy gap enable an extrapolation at low temperatures, allowing an estimate of the zero-temperature pairing gap
ΔE=0.576(24)εF.
Finite temperature auxiliary field-based quantum Monte Carlo methods, including determinant quantum Monte Carlo and Auxiliary Field Quantum Monte Carlo (AFQMC), have historically assumed pivotal roles in the investigation of the finite temperature phase diagrams of a wide variety of multidimensional lattice models and materials. Despite their utility, however, these techniques are typically formulated in the grand canonical ensemble, which makes them difficult to apply to condensates such as superfluids and difficult to benchmark against alternative methods that are formulated in the canonical ensemble. Working in the grand canonical ensemble is furthermore accompanied by the increased overhead associated with having to determine the chemical potentials that produce desired fillings. Given this backdrop, in this work, we present a new recursive approach for performing AFQMC simulations in the canonical ensemble that does not require knowledge of chemical potentials. To derive this approach, we exploit the convenient fact that AFQMC solves the many-body problem by decoupling many-body propagators into integrals over one-body problems to which non-interacting theories can be applied. We benchmark the accuracy of our technique on illustrative Bose and Fermi-Hubbard models and demonstrate that it can converge more quickly to the ground state than grand canonical AFQMC simulations. We believe that our novel use of HS-transformed operators to implement algorithms originally derived for non-interacting systems will motivate the development of a variety of other methods and anticipate that our technique will enable direct performance comparisons against other many-body approaches formulated in the canonical ensemble.