The unitary equal-mass Fermi gas with zero-range interactions constitutes a paradigmatic model system that is relevant to atomic, condensed matter, nuclear, particle, and astrophysics. This work determines the fourth-order virial coefficient b_{4} of such a strongly interacting Fermi gas using a customized ab initio path-integral Monte Carlo (PIMC) algorithm. In contrast to earlier theoretical results, which disagreed on the sign and magnitude of b_{4}, our b_{4} agrees within error bars with the experimentally determined value, thereby resolving an ongoing literature debate. Utilizing a trap regulator, our PIMC approach determines the fourth-order virial coefficient by directly sampling the partition function. An on-the-fly antisymmetrization avoids the Thomas collapse and, combined with the use of the exact two-body zero-range propagator, establishes an efficient general means to treat small Fermi systems with zero-range interactions.
The unitary equal-mass Fermi gas with zero-range interactions constitutes a paradigmatic model system that is relevant to atomic, condensed matter, nuclear, particle, and astrophysics. This work determines the fourth-order virial coefficient b_{4} of such a strongly interacting Fermi gas using a customized ab initio path-integral Monte Carlo (PIMC) algorithm. In contrast to earlier theoretical results, which disagreed on the sign and magnitude of b_{4}, our b_{4} agrees within error bars with the experimentally determined value, thereby resolving an ongoing literature debate. Utilizing a trap regulator, our PIMC approach determines the fourth-order virial coefficient by directly sampling the partition function. An on-the-fly antisymmetrization avoids the Thomas collapse and, combined with the use of the exact two-body zero-range propagator, establishes an efficient general means to treat small Fermi systems with zero-range interactions.
Equal-mass two-component Fermi gases under spherically symmetric external harmonic confinement with large s-wave scattering length are considered. Using the stochastic variational approach, we determine the lowest 286 and 164 relative eigenenergies of the (2,2) and (3,1) systems at unitarity as a function of the range r0 of the underlying two-body potential and extrapolate to the ${r}_{0}\ensuremath{\rightarrow}0$ limit. Our calculations include all states with vanishing and finite angular momentum L (and natural and unnatural parity $\ensuremath{\Pi}$) with relative energy up to 10.5 $\ensuremath{\hbar}\ensuremath{\Omega}$, where $\ensuremath{\Omega}$ denotes the angular trapping frequency of the external confinement. Our extrapolated zero-range energies are estimated to have uncertainties of 0.1 or smaller. The (2,2) and (3,1) energies are used to determine the fourth-order virial coefficient of the trapped unitary two-component Fermi gas in the low-temperature regime. Our results are compared with recent predictions for the fourth-order virial coefficient of the homogeneous system. We also calculate small portions of the energy spectra of the (3,2) and (4,1) systems at unitarity.
The ab initio path integral Monte Carlo (PIMC) method is one of the most successful methods in statistical physics, quantum chemistry and related fields, but its application to quantum degenerate Fermi systems is severely hampered by an exponential computational bottleneck: the notorious fermion sign problem. Very recently, Xiong and Xiong [J. Chem. Phys. 157, 094112 (2022)] have suggested to partially circumvent the sign problem by carrying out simulations of fictitious systems guided by an interpolating continuous variable ξ ∈ [-1, 1], with the physical Fermi- and Bose-statistics corresponding to ξ = -1 and ξ = 1. It has been proposed that information about the fermionic limit might be obtained by calculations within the bosonic sector ξ > 0 combined with an extrapolation throughout the fermionic sector ξ < 0, essentially bypassing the sign problem. Here, we show how the inclusion of the artificial parameter ξ can be interpreted as an effective penalty on the formation of permutation cycles in the PIMC simulation. We demonstrate that the proposed extrapolation method breaks down for moderate to high quantum degeneracy. Instead, the method constitutes a valuable tool for the description of large Fermi-systems of weak quantum degeneracy. This is demonstrated for electrons in a 2D harmonic trap and for the uniform electron gas (UEG), where we find excellent agreement (∼0.5%) with exact configuration PIMC results in the high-density regime while attaining a speed-up exceeding 11 orders of magnitude. Finally, we extend the idea beyond the energy and analyze the radial density distribution (2D trap), as well as the static structure factor and imaginary-time density-density correlation function (UEG).
We calculate the fourth cluster coefficients of the homogeneous unitary spin 1/2 Fermi gas as functions of the internal-state mass ratio, over intervals constrained by the 3- or 4-body Efimov effect. For this we use our 2016 conjecture (validated for equal masses by Hou and Drut in 2020) in a numerically efficient formulation making the sum over angular momentum converge faster, which is crucial at large mass ratio. The mean cluster coefficient, relevant for equal chemical potentials, is not of constant sign and increases rapidly close to the Efimovian thresholds. We also get the fourth virial coefficients, which we find to be very poor indicators of interaction-induced 4-body correlations. We obtain analytically for all n the cluster coefficients of order n + 1 for an infinity-mass impurity fermion, matching the conjecture for n=3. Finally, in a harmonic potential, we predict a non-monotonic behavior of the 3 + 1 cluster coefficient with trapping frequency, near mass ratios where this coefficient vanishes in the homogeneous case.
Correlated fermions are of high interest in condensed matter (Fermi liquids, Wigner molecules), cold atomic gases and dense plasmas. Here we propose a novel approach to path integral Monte Carlo (PIMC) simulations of strongly degenerate non-ideal fermions at finite temperature by combining a fourth-order factorization of the density matrix with antisymmetric propagators, i.e., determinants, between all imaginary time slices. To efficiently run through the modified configuration space, we introduce a modification of the widely used continuous space worm algorithm, which allows for an efficient sampling at arbitrary system parameters. We demonstrate how the application of determinants achieves an effective blocking of permutations with opposite signs, leading to a significant relieve of the fermion sign problem. To benchmark the capability of our method regarding the simulation of degenerate fermions, we consider multiple electrons in a quantum dot and compare our results with other ab initio techniques, where they are available. The present permutation blocking PIMC approach allows us to obtain accurate results even for N = 20 electrons at low temperature and arbitrary coupling, where no other ab initio results have been reported, so far.
This thesis presents an investigation by simulation of a unpolarized fermionic unitary gas system composed of two interacting fermionic species. While these species do not interact amongst themselves, they interact with each other using a pairwise zero-range delta function potential that has been tuned to unitarity i.e.the scattering length as=−∞. A path integral Monte Carlo simulation of such a system is performed using an exact novel zero-range, delta function pair propagator which has been tuned to the unitary limit so that essentially all interactions amongst the interacting particles are comprised of s-wave interactions. This tuning in some sense yields the simplest imaginable interacting fermionic system which out to display features that would apply universally to interacting fermionic particles with particular interest within this field of study being in understanding the unitary BCS-BEC crossover. Numerical and ergodic challenges to sampling a divergent approximate path integral are discussed and solutions are proposed, implemented and explored. This thesis represents a step closer to this understanding by investigating this system with this novel propagator in a fixed-node path integral Monte Carlo framework and comparing to earlier work.
In the current era of precision quantum many-body physics, one of the most scrutinized systems is the unitary limit of the nonrelativistic spin-1/2 Fermi gas, due to its simplicity and relevance for atomic, condensed matter, and nuclear physics. The thermodynamics of this strongly correlated system is determined by universal functions which, at high temperatures, are governed by universal virial coefficients b_{n} that capture the effects of the n-body system on the many-body dynamics. Currently, b_{2} and b_{3} are well understood, but the situation is less clear for b_{4}, and no predictions have been made for b_{5}. To answer these open questions, we implement a nonperturbative analytic approach based on the Trotter-Suzuki factorization of the imaginary-time evolution operator, using progressively finer temporal lattice spacings. By means of these factorizations and automated algebra codes, we obtain the interaction-induced change Δb_{n} from weak coupling to unitarity. At unitarity, we find that Δb_{3}=-0.356(4) in agreement with previous results, Δb_{4}=0.062(2), which is in agreement with all previous theoretical estimates but at odds with experimental determinations, and Δb_{5}=0.078(6), which is a prediction. We show the impact of those answers on the density equation of state and Tan contact, and trace their origin back to their polarized and unpolarized components.