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arXiv:1105.1748 · Physical Review A

Atomic Fermi gas in the unitary limit by quantum Monte Carlo methods: Effects of the interaction range

Xin Li, Jindřich Kolorenč, Luboš Mitáš

Published Aug 8, 2011• 20 citations
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Abstract

We calculate the ground-state properties of an unpolarized two-component Fermi gas with the aid of the diffusion quantum Monte Carlo (DMC) methods. Using an extrapolation to the zero effective range of the attractive two-particle interaction, we find $E/{E}_{\mathrm{free}}$ in the unitary limit to be 0.212(2), 0.407(2), 0.409(3), and 0.398(3) for 4, 14, 38, and 66 atoms, respectively. Our calculations indicate that the dependence of the total energy on the effective range of the interaction ${R}_{\mathrm{eff}}$ is sizable and the extrapolation to ${R}_{\mathrm{eff}}=0$ is therefore important for reaching the true unitary limit. To test the quality of nodal surfaces and to estimate the impact of the fixed-node approximation, we perform released-node DMC calculations for 4 and 14 atoms. Analysis of the released-node and the fixed-node results suggests that the main sources of the fixed-node errors are long-range correlations, which are difficult to sample in the released-node approaches due to the fast growth of the bosonic noise. Besides energies, we evaluate the two-body density matrix and the condensate fraction. We find that the condensate fraction for the 66-atom system converges to 0.56(1) after the extrapolation to the zero interaction range.

DOI
10.1103/physreva.84.023615

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We calculate the ground-state properties of an unpolarized two-component Fermi gas with the aid of the diffusion quantum Monte Carlo (DMC) methods. Using an extrapolation to the zero effective range of the attractive two-particle interaction, we find E/EfreeE/{E}_{\mathrm{free}}E/Efree​ in the unitary limit to be 0.212(2), 0.407(2), 0.409(3), and 0.398(3) for 4, 14, 38, and 66 atoms, respectively. Our calculations indicate that the dependence of the total energy on the effective range of the interaction Reff{R}_{\mathrm{eff}}Reff​ is sizable and the extrapolation to Reff=0{R}_{\mathrm{eff}}=0Reff​=0 is therefore important for reaching the true unitary limit. To test the quality of nodal surfaces and to estimate the impact of the fixed-node approximation, we perform released-node DMC calculations for 4 and 14 atoms. Analysis of the released-node and the fixed-node results suggests that the main sources of the fixed-node errors are long-range correlations, which are difficult to sample in the released-node approaches due to the fast growth of the bosonic noise. Besides energies, we evaluate the two-body density matrix and the condensate fraction. We find that the condensate fraction for the 66-atom system converges to 0.56(1) after the extrapolation to the zero interaction range.
The ground-state properties of a two-component Fermi gas with attractive short-range interactions are calculated using the fixed-node diffusion Monte Carlo method. The interaction strength is varied over a wide range by tuning the value a of the s-wave scattering length of the two-body potential. We calculate the energy per particle, the one- and two-body density matrix as a function of the interaction strength. Results for the momentum distribution of the atoms, as obtained from the Fourier transform of the one-body density matrix, are reported as a function of the interaction strength. Off-diagonal long-range order in the system is investigated through the asymptotic behavior of the two-body density matrix. The condensate fraction of pairs is calculated in the unitary limit and on both sides of the BCS-BEC crossover.
Variational and diffusion quantum Monte Carlo (VMC and DMC) calculations of the properties of the zero-temperature fermionic gas at unitarity are reported. Our study differs from earlier ones mainly in that we have constructed more accurate trial wave functions and used a larger system size, we have studied the dependence of the energy on the particle density and well width, and we have achieved much smaller statistical error bars. The correct value of the universal ratio of the energy of the interacting to that of the noninteracting gas, $\ensuremath{\xi}$, is still a matter of debate. We find DMC values of $\ensuremath{\xi}$ of 0.4244(1)0.4244(1)0.4244(1) with 66 particles and 0.4339(1)0.4339(1)0.4339(1) with 128 particles. The spherically averaged pair-correlation functions, momentum densities, and one-body density matrices are very similar in VMC and DMC, which suggests that our results for these quantities are very accurate. We find, however, some differences between the VMC and DMC results for the two-body density matrices and condensate fractions, which indicates that these quantities are more sensitive to the quality of the trial wave function. Our best estimate of the condensate fraction of 0.51 is smaller than the values from earlier quantum Monte Carlo calculations.
The Diffusion Monte Carlo (DMC) method is a powerful strategy to estimate the ground state energy E0 of an N-body Schrödinger Hamiltonian H = -½Δ + V with high accuracy. It consists of writing E0 as the long-time limit of an expectation value of a drift-diffusion process with a source term, and numerically simulating this process by means of a collection of random walkers. As for a number of stochastic methods, a DMC calculation makes use of an importance sampling function ψI which hopefully approximates some ground state ψ0 of H. In the fermionic case, it has been observed that the DMC method is biased, except in the special case when the nodal surfaces of ψI coincide with those of a ground state of H. The approximation due to the fact that, in practice, the nodal surfaces of ψI differ from those of the ground states of H, is referred to as the Fixed Node Approximation (FNA). Our purpose in this paper is to provide a mathematical analysis of the FNA. We prove that, under convenient hypotheses, a DMC calculation performed with the importance sampling function ψI, provides an estimation of the infimum of the energy 〈ψ, Hψ〉 on the set of the fermionic test functions ψ that exactly vanish on the nodal surfaces of ψI.
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 present calculations for spin $ 1/2 $ fermions at unitarity limit, where the effective range of the interaction is zero and the scattering length is infinite. We compute the ground-state energy for a system of 6, 10,14,18 and 20 particles, with equal numbers of up and down spins in a periodic cube in the full ground-state constrained-path Monte Carlo (CPMC) method using the extended, attractive Hubbard model. Our results in a careful extrapolation to the thermodynamic limit may suggest that the ratio of the ground-state energy to that of a free Fermi gas is $ ξ= 0.43(4) $, which can compare with recent experimental results and consistent with the fixed node Green's function Monte Carlo and novel lattice approaches results. 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.
The unitarity limit describes interacting particles where the range of the interaction is zero and the scattering length is infinite. We present precision benchmark calculations for two-component fermions at unitarity using three different ab initio methods: Hamiltonian lattice formalism using iterated eigenvector methods, Euclidean lattice formalism with auxiliary-field projection Monte Carlo methods, and continuum diffusion Monte Carlo methods with fixed and released nodes. We have calculated the ground-state energy of the unpolarized four-particle system in a periodic cube as a dimensionless fraction of the ground-state energy for the noninteracting system. We obtain values of 0.211(2)0.211(2)0.211(2) and 0.210(2)0.210(2)0.210(2) using two different Hamiltonian lattice representations, 0.206(9)0.206(9)0.206(9) using Euclidean lattice formalism, and an upper bound of 0.212(2)0.212(2)0.212(2) from fixed-node diffusion Monte Carlo methods. Released-node calculations starting from the fixed-node result yield a decrease of less than 0.0020.0020.002 over a propagation of $0.4{E}_{F}^{\ensuremath{-}1}$ in Euclidean time, where EF{E}_{F}EF​ is the Fermi energy. We find good agreement among all three ab initio methods.