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arXiv:physics/0703190 · Physical Review A

Unitary Fermi gas in a harmonic trap

S. Y. Chang, G. F. Bertsch

Published Aug 2, 2007• 74 citations
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Abstract

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 $N=2--22$ 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 ${E}_{\mathit{TF}}$ 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.

DOI
10.1103/physreva.76.021603

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Chang and Bertsch [Phys. Rev. A 76, 021603(R) (2007)] proposed a simple formula for the ground state energy of a unitary Fermi gas in a harmonic trap, based on their Green's function Monte Carlo simulations of up to 22 fermions, combined with general assumptions about the universal thermodynamic behavior of the unitary Fermi gas. In this work, we perform the ab initio simulations of the ground state energy of up to one hundred fermions using the fictitious identical particle method to overcome the Fermion sign problem, and we find that the formula proposed by Chang and Bertsch remains highly accurate. Since the number of fermions we simulate is much larger than that simulated by Chang and Bertsch when they proposed the formula, our work provides strong evidence for the universal validity of the formula. Our work demonstrates that fictitious identical particles provide a valuable tool for the ab initio simulations of ultracold Fermi gases.
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.
We determine the ground-state energy and Tan's contact of attractively interacting few-fermion systems in a one-dimensional harmonic trap, for a range of couplings and particle numbers. Complementing those results, we show the corresponding density profiles. The calculations were performed with a lattice Monte Carlo approach based on a nonuniform discretization of space, defined via Gauss-Hermite quadrature points and weights. This particular coordinate basis is natural for systems in harmonic traps, and can be generalized to traps of other shapes. In all cases, it yields a position-dependent coupling and a corresponding nonuniform Hubbard-Stratonovich transformation. The resulting path integral is performed with hybrid Monte Carlo as a proof of principle for calculations at finite temperature and in higher dimensions. We present results for N=4,...,20N=4,...,20N=4,...,20 particles (although the method can be extended beyond that) to cover the range from few- to many-particle systems. This method is exact up to statistical and systematic uncertainties, which we account for---and thus also represents an ab initio calculation of this system, providing a benchmark for other methods and a prediction for ultracold-atom experiments.
We investigate the inhomogeneous unitary Fermi gas and use the long-wavelength properties to predict the energies of small clusters of unitary fermions trapped in harmonic potentials. The large pairing gap and scale invariance place severe restrictions on the form of the density functional. We determine the relevant universal constants needed to constrain the functional from calculations of the bulk in oscillating external potentials. Comparing with exact quantum Monte Carlo calculations, we find that the same functional correctly predicts the lack of shell closures for small clusters of fermions trapped in harmonic wells as well as their absolute energies. A rapid convergence to the bulk limit in three dimensions, where the surface-to-volume ratio is quite large, is demonstrated. The resulting functional can be tested experimentally, and is a key ingredient in predicting possible polarized superfluid phases and the properties of the unitary Fermi gas in optical lattices.
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.
Pairing gaps for fermionic atoms in harmonic-oscillator traps are calculated for a wide range of interaction strengths and particle numbers, and compared to pairing in nuclei. Especially systems where the pairing gap exceeds the single-level spacing but is smaller than the shell splitting $\ensuremath{\Elzxh}\ensuremath{\omega}$ are studied, which applies to most trapped Fermi atomic systems as well as to finite nuclei. When solving the gap equation for a large trap with such multilevel pairing, one finds that the matrix elements between nearby harmonic-oscillator levels and the quasi particle energies lead to a double logarithm of the gap, and a pronounced shell structure at magic numbers. It is argued that neutron and proton pairing in nuclei belongs to the class of multilevel pairing, that their shell structure follows naturally, and that the gaps scale as $\ensuremath{\sim}{A}^{\ensuremath{-}1/3}$---all in qualitative agreement with odd-even staggering of nuclear binding energies. Pairing in large systems is related to that in the bulk limit. For large nuclei the neutron and proton superfluid gaps approach the asymptotic value in infinite nuclear matter: $\ensuremath{\Delta}\ensuremath{\simeq}1.1\mathrm{MeV}.$