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arXiv:2403.02961

Ab initio simulation of the universal properties of unitary Fermi gas in a harmonic trap

Yunuo Xiong, Hongwei Xiong

Published Mar 5, 2024• 0 citations
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Abstract

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.

DOI
10.48550/arxiv.2403.02961

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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 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.
I present lattice Monte Carlo calculations for a universal four-component Fermi gas confined to a finite box and to a harmonic trap in one spatial dimension. I obtain the values ξ(1D) = 0.370(4) and ξ(1D) = 0.372(1), respectively, for the Bertsch parameter, a nonperturbative universal constant defined as the (square of the) energy of the untrapped (trapped) system measured in units of the free gas energy. The Bertsch parameter obtained for the one-dimensional system is consistent to within ~1% uncertainties with the most recent numerical and experimental estimates of the analogous Bertsch parameter for a three-dimensional spin-1/2 Fermi gas at unitarity. The finding suggests the intriguing possibility that there exists a universality between two conformal theories in different dimensions. To lend support to this study, I also compute ground state energies for four and five fermions confined to a harmonic trap and demonstrate the restoration of a virial theorem in the continuum limit. The continuum few-body energies obtained are consistent with exact analytical calculations to within ~1.0% and ~0.3% statistical uncertainties, respectively.
Thermodynamic properties of an ultracold Fermi gas in a harmonic trap are calculated within a local density approximation, using a conserving many-body formalism for the BCS to Bose-Einstein condensate crossover problem, which has been developed by Haussmann et al. [Phys. Rev. A 75, 023610 (2007)]. We focus on the unitary regime near a Feshbach resonance and determine the local density and entropy profiles and the global entropy S(E)S(E)S(E) as a function of the total energy EEE. Our results are in good agreement with both experimental data and previous analytical and numerical results for the thermodynamics of the unitary Fermi gas. The value of the Bertsch parameter at T=0T=0T=0 and the superfluid transition temperature, however, differ appreciably. We show that, well in the superfluid regime, removal of atoms near the cloud edge enables cooling far below temperatures that have been reached so far.
Fictitious identical particle thermodynamics has emerged as a powerful tool to overcome the fermion sign problem, enabling highly accurate simulations of one thousand fermions in warm dense matter (T. Dornheim et al., J. Phys. Chem. Lett. 15, 1305 (2024)). However, inferring the thermodynamic properties of Fermi systems from a large number of exact numerical simulations of the bosonic sector still poses subtle challenges, especially in the regime of high quantum degeneracy and in the presence of phase transitions. In this work, we demonstrate that physics-informed neural networks (PINNs), trained on data from extensive and sign-problem-free numerical simulations of the bosonic sector, offer a valuable means to infer the thermodynamic properties of Fermi systems. PINNs can play a particularly crucial role in capturing phase transitions. To illustrate the methodology of fictitious identical particles combined with PINNs for simulating the thermodynamics of Fermi systems, we explore its application in realistic scenarios, including ultracold Fermi gases in periodic potentials, and phase transitions of pair condensation formed in the unitary limit in a three-dimensional harmonic trap. For the spatially continuous Fermi-Hubbard model, we efficiently and reliably simulated hundreds of fermions here. For the Fermi gas in the unitary limit, based on the fictitious identical particle combined with PINNs, our approach confirms the universal result of the critical temperature with the increasing of the number of fermions, and is consistent with the experimental observations.
I perform lattice Monte Carlo studies of universal four-component fermion systems in one spatial dimension. Continuum few-body observables (i.e., ground-state energies and integrated contact densities) are determined for both unpolarized and polarized systems of up to eight fermions confined to a harmonic trap. Estimates of the continuum energies for four and five trapped fermions show agreement with exact analytic calculations to within approximately one percent statistical uncertainties. Continuum many-body observables are determined for unpolarized systems of up to 88 fermions confined to a finite box, and 56 fermions confined to a harmonic trap. Results are reported for universal quantities such as the Bertsch parameter, defined as the energy of the untrapped many-body system in units of the corresponding free-gas energy, and its subleading correction at large but finite scattering length. Two independent estimates of these quantities are obtained from thermodynamic limit extrapolations of continuum extrapolated observables. A third estimate of the Bertsch parameter is obtained by combining estimates of the untrapped and trapped integrated contact densities with additional theoretical input from a calculation based on Thomas-Fermi theory. All estimates of the Bertsch parameter and its subleading correction are found to be consistent to within approximately one percent statistical uncertainties. Finally, the continuum restoration of virial theorems is verified for both few- and many-body systems confined to a trap.
High Resolution Image Download MS PowerPoint Slide We combine the recent η-ensemble path integral Monte Carlo approach to the free energy [Dornheim et al. Phys. Rev. B 2025 111, L041114] with a recent fictitious partition function technique based on inserting a continuous variable that interpolates between the bosonic and Fermionic limits [Xiong and Xiong J. Chem. Phys. 2022 157, 094112] to deal with the Fermion sign problem. As a practical example, we apply our setup to the warm, dense, uniform electron gas over a broad range of densities and temperatures. We obtain accurate results for the exchange–correlation free energy down to half the Fermi temperature and find excellent agreement with the state-of-the-art parametrization by Groth et al. [ Phys. Rev. Lett. 2017 119, 135001]. Our work opens up new avenues for the future study of a host of interacting Fermi systems, including warm dense matter, ultracold atoms, and electrons in quantum dots, and for Fermionic free energy calculations with unprecedented system size.