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arXiv:1011.2197 · Physical Review Letters

Resonantly Interacting Fermions in a Box

Michael McNeil Forbes, Stefano Gandolfi, Alexandros Gezerlis

Published Jun 10, 2011• 108 citations
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Abstract

We use two fundamental theoretical frameworks to study the finite-size (shell) properties of the unitary gas in a periodic box: (1) an ab initio quantum Monte Carlo (QMC) calculation for boxes containing 4 to 130 particles provides a precise and complete characterization of the finite-size behavior, and (2) a new density functional theory (DFT) fully encapsulates these effects. The DFT predicts vanishing shell structure for systems comprising more than 50 particles, and allows us to extrapolate the QMC results to the thermodynamic limit, providing the tightest bound to date on the ground-state energy of the unitary gas: ξ(S)≤0.383(1). We also apply the new functional to few-particle harmonically trapped systems, comparing with previous calculations.

DOI
10.1103/physrevlett.106.235303

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We extract the leading effective-range corrections to the equation of state of the unitary Fermi gas from ab initio fixed-node quantum Monte Carlo (QMC) calculations in a periodic box using a density functional theory (DFT), and show them to be universal by considering several two-body interactions. Furthermore, we find that the DFT is consistent with the best available unbiased QMC calculations, analytic results, and experimental measurements of the equation of state. We also discuss the asymptotic effective-range corrections for trapped systems and present QMC results with the correct asymptotic scaling.
We present an ab initio calculation of small numbers of trapped, strongly interacting fermions using the Green's function Monte Carlo method. The ground-state energy, density profile, and pairing gap are calculated for particle numbers N=2−−22N=2--22N=2−−22 using the parameter-free ``unitary'' interaction. Trial wave functions are taken in the form of correlated pairs in a harmonic oscillator basis. We find that the lowest energies are obtained with a minimum explicit pair correlation beyond that needed to exploit the degeneracy of oscillator states. We find that the energies can be well fitted by the expression ${a}_{\mathit{TF}}{E}_{\mathit{TF}}+\ensuremath{\Delta}\phantom{\rule{0.2em}{0ex}}\mathrm{mod}(N,2)$ where ETF{E}_{\mathit{TF}}ETF​ is the Thomas-Fermi energy of a noninteracting gas in the trap and $\ensuremath{\Delta}$ is the pairing gap. There is no evidence of a shell correction energy in the systematics, but the density distributions show pronounced shell effects. We find the value $\ensuremath{\Delta}=0.7\ifmmode\pm\else\textpm\fi{}0.2\ensuremath{\omega}$ for the pairing gap. This is smaller than the value found for the uniform gas at a density corresponding to the central density of the trapped gas.
We investigate a density-functional theory (DFT) approach for an unpolarized trapped dilute Fermi gas in the unitary limit. A reformulation of the recent work of T. Papenbrock [1] in the language of fractional exclusion statistics allows us to obtain an estimate of the universal factor, ξ3D, in three dimensions (3D), in addition to providing a systematic treatment of finite-N corrections. We show that in 3D, finite-N corrections lead to unphysical values for ξ3D, thereby suggesting that a simple DFT applied to a small number of particles may not be suitable in 3D. We then perform an analogous calculation for the two-dimensional (2D) system in the infinite-scattering length regime, and obtain a value of ξ2D=1. Owing to the unique properties of the Thomas-Fermi energy density-functional in 2D our result, in contrast to 3D, is exact and therefore requires no finite-N corrections.
We study a trapped system of fermions with an attractive zero-range two-body interaction using the Shell-Model Monte Carlo method. The method provides {\em ab initio} results in the low NNN limit where mean-field theory is not applicable. The energy and pairing properties are presented as functions of interaction strength, particle number, and temperature. In the interesting region where typical matrix elements of the two-body interaction are comparable to the level spacing of the trap we find large odd-even effects and signatures of shell structure. As a function of temperature, we observe the disappearance of these effects as in a phase transition.
We present a lattice Monte Carlo approach developed for studying large numbers of strongly interacting nonrelativistic fermions and apply it to a dilute gas of unitary fermions confined to a harmonic trap. In place of importance sampling, our approach makes use of high statistics, an improved action, and recently proposed statistical techniques. We show how improvement of the lattice action can remove discretization and finite volume errors systematically. For N=3N=3N=3 unitary fermions in a box, our errors in the energy scale as the inverse lattice volume, and we reproduce a previous high-precision benchmark calculation to within our 0.30.3%0.3 uncertainty; as additional benchmarks we reproduce precision calculations of N=3,...,6N=3,...,6N=3,...,6 unitary fermions in a harmonic trap to within our $\ensuremath{\sim}1%$ uncertainty. We then use this action to determine the ground-state energies of up to 70 unpolarized fermions trapped in a harmonic potential on a lattice as large as ${64}^{3}\ifmmode\times\else\texttimes\fi{}72$. In contrast to variational calculations, we find evidence for persistent deviations from the thermodynamic limit for the range of NNN considered.
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.