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arXiv:1107.5848 · Physical Review A

Auxiliary-field quantum Monte Carlo method for strongly paired fermions

Joseph Carlson, Stefano Gandolfi, Kevin E. Schmidt, Shiwei Zhang

Published Dec 7, 2011• 140 citations
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Abstract

We solve the zero-temperature unitary Fermi gas problem by incorporating a BCS importance function into the auxiliary-field quantum Monte Carlo method. We demonstrate that this method does not suffer from a sign problem and that it increases the efficiency of standard techniques by many orders of magnitude for strongly paired fermions. We calculate the ground-state energies exactly for unpolarized systems with up to 66 particles on lattices of up to ${27}^{3}$ sites, obtaining an accurate result for the universal parameter $\ensuremath{\xi}$. We also obtain results for interactions with different effective ranges and find that the energy is consistent with a universal linear dependence on the product of the Fermi momentum and the effective range. This method will have many applications in superfluid cold atom systems and in both electronic and nuclear structures where pairing is important.

DOI
10.1103/physreva.84.061602

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We solve the zero-temperature unitary Fermi gas problem by incorporating a BCS importance function into the auxiliary-field quantum Monte Carlo method. We demonstrate that this method does not suffer from a sign problem and that it increases the efficiency of standard techniques by many orders of magnitude for strongly paired fermions. We calculate the ground-state energies exactly for unpolarized systems with up to 66 particles on lattices of up to 273{27}^{3}273 sites, obtaining an accurate result for the universal parameter \ensuremathξ\ensuremath{\xi}\ensuremathξ. We also obtain results for interactions with different effective ranges and find that the energy is consistent with a universal linear dependence on the product of the Fermi momentum and the effective range. This method will have many applications in superfluid cold atom systems and in both electronic and nuclear structures where pairing is important.
The unitary Fermi gas is a many-body system of two-component fermions with zero-range interactions tuned to infinite scattering length. Despite much activity and interest in unitary Fermi gas and its universal properties, there have been great difficulties in performing accurate calculations of the superfluid condensate fraction and pairing wave function. In this paper, we present auxiliary-field lattice Monte Carlo simulations using a lattice interaction which accelerates the approach to the continuum limit, thereby allowing for robust calculations of these difficult observables. As a benchmark test, we compute the ground-state energy of 33 spin-up and 33 spin-down particles. As a fraction of the free Fermi gas energy EFG{E}_{\text{FG}}EFG​, we find E0/EFG=0.369(2),0.372(2),{E}_{0}/{E}_{\text{FG}}=0.369(2),0.372(2),E0​/EFG​=0.369(2),0.372(2), using two different definitions of the finite-system energy ratio, in agreement with the latest theoretical and experimental results. We then determine the condensate fraction by measuring off-diagonal long-range order in the two-body density matrix. We find that the fraction of condensed pairs is $\ensuremath{\alpha}=0.43(2)$. We also extract the pairing wave function and find the pair correlation length to be ${\ensuremath{\zeta}}_{p}{k}_{F}=1.8(3)\ensuremath{\hbar}$, where kF{k}_{F}kF​ is the Fermi momentum. Provided that the simulations can be performed without severe sign oscillations, the methods we present here can be applied to superfluid neutron matter as well as more exotic PPP-wave and DDD-wave superfluids.
We introduce a method that combines the power of both the lattice Green' function Monte Carlo (LGFMC) with the auxiliary field quantum Monte Carlo (AFQMC) techniques, and allows us to compute exact ground-state properties of the Hubbard model for $U\ensuremath{\lesssim}4t$ on finite clusters. Thanks to LGFMC, one obtains unbiased zero temperature results, not affected by the so-called Trotter approximation of the imaginary time propagator ${e}^{\ensuremath{-}H\ensuremath{\tau}}$. At the same time, the AFQMC formalism yields a remarkably fast convergence in $\ensuremath{\tau}$ before the fermion sign problem becomes prohibitive. As an application we report ground-state energies of the Hubbard model at U/t=4U/t=4U/t=4 with up to 100 sites.
We develop a quantum Monte Carlo method to estimate the ground-state energy of a fermionic many-particle system in the configuration-interaction shell model approach. The fermionic sign problem is circumvented by using a guiding wave function in Fock space. The method provides an upper bound on the ground-state energy whose tightness depends on the choice of the guiding wave function. We argue that the antisymmetric geminal product class of wave functions is a good choice for guiding wave functions. We demonstrate our method for the trapped two-species fermionic cold atom system in the unitary regime of infinite scattering length using the particle-number projected Hartree-Fock-Bogoliubov wave function as the guiding wave function. We estimate the ground-state energy and energy-staggering pairing gap as a function of the number of particles. We compare our results with exact numerical diagonalization results and with previous fixed-node coordinate-space Monte Carlo calculations.
Exact calculations are performed on the two-dimensional strongly interacting unpolarized uniform Fermi gas with a zero-range attractive interaction. Two auxiliary-field approaches are employed which accelerate the sampling of imaginary-time paths using BCS trial wave functions and a force bias technique. Their combination enables calculations on large enough lattices to reliably compute ground-state properties in the thermodynamic limit. An equation of state is obtained with a parametrization provided, which can serve as a benchmark and allow accurate comparisons with experiments. The pressure, contact parameter, and condensate fraction are determined systematically vs kFa{k}_{F}akF​a. The momentum distribution, pairing correlation, and the structure of the pair wave function are computed. The use of force bias to accelerate the Metropolis sampling of auxiliary fields in determinantal approaches is discussed.
$A\phantom{\rule{0}{0ex}}b$ $i\phantom{\rule{0}{0ex}}n\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}t\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}o$ computations of finite-temperature properties are important in fermion systems such as correlated models, ultracold Fermi atomic gases, and optical lattices, and realistic materials. Here, the authors present a highly accurate approach that eliminates the sign problem in standard determinantal quantum Monte Carlo (DQMC) using a gauge constraint in auxiliary-field space. The constraint can be systematically improved by a self-consistent procedure coupling the many-body computation with an independent-particle calculation. A benchmark is performed in the Hubbard model across the entire temperature range.
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 TcT_cTc​ 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) TFT_c=0.16(1)\, T_{F}Tc​=0.16(1)TF​. For the largest particle number studied N=114N=114N=114, the energy-staggering pairing gap is suppressed above a pairing scale temperature of T∗≈0.2 TFT^{*}\approx 0.2\,T_FT∗≈0.2TF​. The spin susceptibility displays moderate suppression above TcT_cTc​ with a spin gap temperature of Ts≈0.2 TFT_s\approx 0.2 \,T_FTs​≈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∗≈0.2 TFT^{*}\approx 0.2 \, T_FT∗≈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) εFΔ_E = 0.576(24) \, ε_FΔE​=0.576(24)εF​.