Auxiliary Field Quantum Monte Carlo in Continuum Systems

Pier Luigi Silvestrelli

Wirawan Purwanto, Shiwei Zhang, Henry Krakauer

Federico Becca, Sandro Sorella

Mário Motta, Shiwei Zhang

Brenda M. Rubenstein, Shiwei Zhang, David R. Reichman

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.

Jensen, S., C. N. Gilbreth, Y. Alhassid

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 $T_c$ 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 $T_c=0.16(1)\, T_{F}$. For the largest particle number studied $N=114$, the energy-staggering pairing gap is suppressed above a pairing scale temperature of $T^{*}\approx 0.2\,T_F$. The spin susceptibility displays moderate suppression above $T_c$ with a spin gap temperature of $T_s\approx 0.2 \,T_F$. 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 $T^{*}\approx 0.2 \, T_F$. The reduced statistical errors of the free energy gap enable an extrapolation at low temperatures, allowing an estimate of the zero-temperature pairing gap $Δ_E = 0.576(24) \, ε_F$.