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arXiv:2503.13717 · Computer Physics Communications

Competitive algorithms for calculating the ground state properties of Bose-Fermi mixtures

Tomasz Świsłocki, Krzysztof Gawryluk, Mirosław Brewczyk, Tomasz Karpiuk

Published Oct 10, 2025• 0 citations
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Abstract

In this work we define, analyze, and compare different numerical schemes that can be used to study the ground state properties of Bose-Fermi systems, such as mixtures of different atomic species under external forces or self-bound quantum droplets. The bosonic atoms are assumed to be condensed and are described by the generalized Gross-Pitaevskii equation. The fermionic atoms, on the other hand, are treated individually, and each atom is associated with a wave function whose evolution follows the Hartree-Fock equation. We solve such a formulated set of equations using a variety of methods, including those based on adiabatic switching of interactions and the imaginary time propagation technique combined with the Gram-Schmidt orthonormalization or the diagonalization of the Hamiltonian matrix. We show how different algorithms compete at the numerical level by studying the mixture in the range of parameters covering the formation of self-bound quantum Bose-Fermi droplets. • Split operator method for the system of condensed bosons and degenerate fermions. • Ground state of the Bose-Fermi mixture by the Gram-Schmidt orthonormalization. • Ground state of the Bose-Fermi mixture by diagonalizing the Hamiltonian matrix. • Formation of Bose-Fermi droplets using the split operator method.

DOI
10.1016/j.cpc.2025.109897

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In this work we define, analyze, and compare different numerical schemes that can be used to study the ground state properties of Bose-Fermi systems, such as mixtures of different atomic species under external forces or self-bound quantum droplets. The bosonic atoms are assumed to be condensed and are described by the generalized Gross-Pitaevskii equation. The fermionic atoms, on the other hand, are treated individually, and each atom is associated with a wave function whose evolution follows the Hartree-Fock equation. We solve such a formulated set of equations using a variety of methods, including those based on adiabatic switching of interactions and the imaginary time propagation technique combined with the Gram-Schmidt orthonormalization or the diagonalization of the Hamiltonian matrix. We show how different algorithms compete at the numerical level by studying the mixture in the range of parameters covering the formation of self-bound quantum Bose-Fermi droplets. • Split operator method for the system of condensed bosons and degenerate fermions. • Ground state of the Bose-Fermi mixture by the Gram-Schmidt orthonormalization. • Ground state of the Bose-Fermi mixture by diagonalizing the Hamiltonian matrix. • Formation of Bose-Fermi droplets using the split operator method.
In this paper, we present a systematic study on the ground state computation of quantum droplets in homonuclear Bose-Bose mixtures, governed by the extended Gross-Pitaevskii equations (eGPEs) with Lee-Huang-Yang (LHY) corrections. This model captures the formation of self-bound droplets stabilized by the delicate balance between the attractive mean-field interaction and the repulsive quantum fluctuations. We formulate dimensionless energy functionals for both the general two-component system and the reduced single-component density-locked model. To compute the ground states efficiently, we adapt and benchmark various gradient flow discretization schemes, identifying a backward-forward sine-pseudospectral scheme based on the gradient flow with Lagrange multiplier method (GFLM-BFSP) as the robust solver for our simulations. Utilizing this method, we report three main numerical observations: (i) the density-locked model is quantitatively validated as a reliable approximation for ground state properties; (ii) the dimension-dependent convergence rates of the Thomas-Fermi approximation are established in the strong-coupling regime; and (iii) the critical particle number for self-binding in free space is numerically determined, providing a precise correction to the analytical prediction by Petrov [Phys. Rev. Lett. 115, 155302 (2015)].
We systematically study the effects of higher-order quantum and thermal fluctuations on the stabilization of self-bound droplets in Bose mixtures employing the time-dependent Hartree-Fock-Bogoliubov theory. We calculate the ground-state energy, the droplet equilibrium density, the depletion and anomalous density of the droplets as well as the critical temperature as a function of the relevant parameters. Our findings are compared with previous analytical predictions and diffusion Monte Carlo simulations. We employ our theory together with the local density approximation for quantum and thermal fluctuations to obtain an extended finite-temperature Gross-Pitaevskii equation. The density profiles and breathing modes of the droplet are deeply examined in terms of the interaction strength and the temperature by numerically solving the developed generalized Gross-Pitaevskii equation.
Abstract We define a formalism of a self-consistent description of the ground state of a weakly interacting Bose system, accounting for higher order terms in expansion of energy in the diluteness parameter. The approach is designed to be applied to a Bose–Bose mixture in a regime of weak collapse where quantum fluctuations lead to stabilization of the system and formation of quantum liquid droplets. The approach is based on the generalized Gross–Pitaevskii equation accounting for quantum depletion and renormalized anomalous density terms. The equation is self-consistently coupled to modified Bogoliubov equations. We derive well defined procedure to calculate the zero temperature renormalized anomalous density—the quantity needed to correctly describe the formation of quantum liquid droplet. We pay particular attention to the case of droplets harmonically confined in some directions. The method allows to determine the Lee–Huang–Yang-type contribution to the chemical potential of inhomogeneous droplets when the local density approximation fails.
Previous numerical studies on the ground state structure of Bose--Fermi mixtures mostly relied on Thomas--Fermi (TF) approximation for the Fermi gas. In this paper, we establish the existence and uniqueness of ground state solutions of Bose--Fermi mixtures at zero temperature for both a coupled Gross--Pitaevskii (GP) equations model and a model with TF approximation for fermions. To prove the uniqueness, the key is to estimate the L∞L^\inftyL∞ bounds of the ground state solution. By implementing an efficient method---gradient flow with discrete normalization with backward Euler finite difference discretization---to compute the coupled GP equations, we report extensive numerical results in one and two dimensions. The numerical experiments show that we can also extract many interesting phenomena without reference to TF approximation for the fermions. Finally, we numerically compare the ground state solutions for the coupled GP equations model and the model with TF approximation for fermions as well as for the model with TF approximations for both bosons and fermions.
This PhD thesis contains new results on the mathematical study of Bose-Einstein condensation and the main part of it is devoted to mixtures of condensates, i.e., systems composed of multiple bosonic species in interaction. We prove the validity of effective ground state theories for mixtures in the Gross-Pitaevskii and mean-field regime. We show that the ground state energy asymptotics, in the large-N limit, is captured by the minimum of a suitable one-body functional. Moreover, we prove that in the ground state all species exhibit Bose-Einstein condensation onto the minimizer of that functional. For mixtures in the mean-field regime, we provide a rigorous justification of Bogoliubov’s theory. This is done by computing the contribution to the ground state energy which is due to excited particles. We also prove a norm approximation for the ground state vector, in the Fock space norm. From the time-dependent viewpoint, we prove for the first time the validity of the effective equations that were previously known due to heuristic physical arguments, and that are confirmed by robust experimental evidence. Our results show that, for mixtures in the Gross-Pitaevskii and mean-field regime, the effective dynamics is governed by a system of non-linear Schrödinger equations, one for each species of the mixture. In the final part of the thesis we present additional results on problems and models related to the study on mixtures. We were able to derive the effective dynamics for spinor- and pseudo-spinor condensates. The equations that we obtain are precisely those of modern experiments with ultra-cold spin bosons. We also show that the mean-field model provide a time-dependent control of condensation that is very accurate for the typical duration times of experiments. A further result is the global well-posedness in the energy space of the singular Hartree equation. Last, we present new remarks on the adaptation of known techniques that one needs in order to prove the derivation of the magnetic Gross-Pitaevskii equation.
Abstract The static and dynamic properties of self-bound quantum droplets in a one-dimensional Bose-Bose mixture are discussed in the spirit of the Hartree–Fock-Bogoliubov theory. This latter enables us to provide beyond the Lee-Huang-Yang (LHY) quantum corrections to the equation of state at both zero and finite temperatures. In the uniform case our results for the ground-state energy and the critical temperature are confirmed through comparison with Quantum Monte-Carlo simulation and with available theoretical results. The density profiles are supported by numerical simulations of the generalized Gross-Pitaevskii equation which selfconsistently includes higher-order terms originating from the normal and anomalous fluctuations under the local density approximation. We show that the density exhibits a dip near its center in the flat-top plateau region for large interspecies interactions. We exemplify the impact of the beyond LHY corrections on the spatiotemporal evolution of the self-bound droplet in the presence of excitation induced by periodic density modulation. It is found that higher-order corrections may lead to the formation of a train of small droplets. We then extend our study for the case of inhomogeneous droplets in quasi one-dimensional Bose mixtures.