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arXiv:2402.07231

Ab initio simulations of the thermodynamic properties and phase transition of Fermi systems based on fictitious identical particles and physics-informed neural networks

Yunuo Xiong, Hongwei Xiong

Published Feb 11, 2024• 0 citations
arXivHTMLPDF

Abstract

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.

DOI
10.48550/arxiv.2402.07231

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•Jan 10, 2012•2 citations
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.
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.
The exchange antisymmetry of identical fermions leads to an exponential computational bottleneck in ab initio simulations, known as the fermion sign problem. The thermodynamic approach of fictitious identical particles (Y. Xiong and H. Xiong, J. Chem. Phys. 157, 094112 (2022)) provides an efficient and accurate means to simulate some fermionic systems by overcoming the fermion sign problem. This method has been significantly promoted and used by National Ignition Facilities for the ab initio simulations and is believed to have wide application prospects in warm dense quantum matter (T. Dornheim et al., arXiv: 2402.19113 (2023)). By utilizing the fictitious identical particles in the bosonic regime and constant energy extrapolation method (Y. Xiong and H. Xiong, Phys. Rev. E 107, 055308 (2023); T. Morresi and G. Garberoglio, Phys. Rev. B 111, 014521 (2025)), there are promising results in simulating the energy of strongly quantum degenerate fermionic systems. The previous works mainly concern the energy of Fermi systems or only consider situations of weak quantum degeneracy. In this study, we extend the concept of the constant energy extrapolation method and demonstrate the potential of the constant density extrapolation method to accurately simulate the density distribution of fermionic systems in strongly quantum degenerate conditions. Furthermore, based on the energy derived from the constant energy extrapolation method, we present simulation results for the entropy of fermions.
By generalizing the recently developed path integral molecular dynamics for identical bosons and fermions, we consider the finite-temperature thermodynamic properties of fictitious identical particles with a real parameter ξ interpolating continuously between bosons (ξ = 1) and fermions (ξ = -1). Through general analysis and numerical experiments, we find that the average energy may have good analytical properties as a function of this real parameter ξ, which provides the chance to calculate the thermodynamical properties of identical fermions by extrapolation with a simple polynomial function after accurately calculating the thermodynamic properties of the fictitious particles for ξ ≥ 0. Using several examples, it is shown that our method can efficiently give accurate energy values for finite-temperature fermionic systems. Our work provides a chance to circumvent the fermion sign problem for some quantum systems.
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.
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).
Fermionic matter is ubiquitous in nature, from the electrons in metals and semiconductors or the neutrons in the inner crust of neutron stars, to gases of fermionic atoms, like 40K or 6Li that can be created and studied under laboratory conditions. It is especially interesting to study these systems at very low temperatures, where we enter the world of quantum mechanical phenomena. Due to the Fermi-Dirac statistics, a dilute system of spin-polarised fermions exhibits no interactions and can be viewed as an ideal Fermi gas. However, interactions play a crucial role for fermions of several spin species. This thesis addresses several questions concerning interacting Fermi gases, in particular the transition between the normal and the superfluid phase and dynamical properties at higher temperatures. First we will look at the unitary Fermi gas: a two-component system of fermions interacting with divergent scattering length. This system is particularly interesting as it exhibits universal behaviour. Due to the strong interactions perturbation theory is inapplicable and no exact theoretical description is available. I will describe the Determinant Diagrammatic Monte Carlo algorithm with which the unitary Fermi gas can be studied from first principles. This algorithm fails in the presence of a spin imbalance (unequal number of particles in the two components) due to a sign problem. I will show how to apply reweighting techniques to generalise the algorithm to the imbalanced case, and present results for the critical temperature and other thermodynamic observables at the critical point, namely the chemical potential, the energy per particle and the contact density. These are the first numerical results for the imbalanced unitary Fermi gas at finite temperature. I will also show how temperatures beyond the critical point can be accessed and present results for the equation of state and the temperature dependence of the contact density. At sufficiently high temperatures a semiclassical description captures all relevant physical features of the system. The dynamics of an interacting Fermi gas can then be studied via a numerical simulation of the Boltzmann equation. I will describe such a numerical setup and apply it to study the collision of two spin-polarised fermionic clouds. When the two components are separated in an elongated harmonic trap and then released, they collide and for sufficiently strong interactions can bounce off each other several times. I will discuss the different types of the qualitative behaviour, show how they can be interpreted in terms of the equilibrium properties of the system, and explain how they relate to the coupling between different excitation modes. I will also demonstrate how transport coefficients, for instance the spin drag, can be extracted from the numerical data.