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arXiv:2201.07626 · Physical Review A

Local energy density functional for superfluid Fermi gases from effective field theory

Antoine Boulet, Gabriel Wlazłowski, Piotr Magierski

Published Jul 7, 2022• 10 citations
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Abstract

Over the past two decades, many studies in the density functional theory context revealed new aspects and properties of strongly correlated superfluid quantum systems in numerous configurations that can be simulated in experiments. This was made possible by the generalization of the local density approximation to superfluid systems by Bulgac [Phys. Rev. C 65, 051305(R) (2002); Phys. Rev. A 76, 040502(R) (2007)]. In the present work, we propose an extension of the superfluid local density approximation, systematically improvable and applicable to a large range of many-body quantum problems getting rid of the fitting procedures of the functional parameters. It turns out that only the knowledge of the density dependence of the quasiparticle properties, namely, the chemical potential, the effective mass, and the pairing gap function, are enough to obtain an explicit and accurate local functional of the densities without any adjustment a posteriori. This opens the way toward an effective field theory formulation of the density functional theory in the sense that we obtain a universal expansion of the functional parameters entering in the theory as a series in pairing gap function. Finally, we discuss possible applications of the developed approach allowing precise analysis of experimental observations. In that context, we focus our applications on the static structure properties of superfluid vortices.

DOI
10.1103/physreva.106.013306

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Over the past two decades, many studies in the density functional theory context revealed new aspects and properties of strongly correlated superfluid quantum systems in numerous configurations that can be simulated in experiments. This was made possible by the generalization of the local density approximation to superfluid systems by Bulgac [Phys. Rev. C 65, 051305(R) (2002); Phys. Rev. A 76, 040502(R) (2007)]. In the present work, we propose an extension of the superfluid local density approximation, systematically improvable and applicable to a large range of many-body quantum problems getting rid of the fitting procedures of the functional parameters. It turns out that only the knowledge of the density dependence of the quasiparticle properties, namely, the chemical potential, the effective mass, and the pairing gap function, are enough to obtain an explicit and accurate local functional of the densities without any adjustment a posteriori. This opens the way toward an effective field theory formulation of the density functional theory in the sense that we obtain a universal expansion of the functional parameters entering in the theory as a series in pairing gap function. Finally, we discuss possible applications of the developed approach allowing precise analysis of experimental observations. In that context, we focus our applications on the static structure properties of superfluid vortices.
In this Thesis, we develop and apply an accurate method to determine the ground-state properties of strongly-correlated electrons in the framework of lattice model Hamiltonians. In lattice density-functional theory (LDFT) the basic variable is the one-particle density matrix γ. From a generalized HK theorem, the ground state energy Egs[γgs] = minγ E[γ] is obtained by minimizing the energy-functional E[γ] over all the physical or representable γ. The energy functional can be divided into two contributions: the kinetic-energy functional T [γ], which linear dependence on γ is exactly known, and the correlation-energy functional W [γ], which dependence on γ is not explicitly known. Finding accurate approximations for W [γ] constitutes the actual challenge of this thesis. Part of this work is based on previous studies which derive an approximation of W [γ] for the Hubbard Hamiltonian based on scaling hypothesis and an exact analytical results for the Hubbard dimer. However, this approach is limited to spin independent and homogeneous systems. In order to extend the scope of LDFT, we have developed three different approaches to derive W [γ] in order to study broken symmetry problems. First we extend the previous scaling functional to system having charge transfer. By a systematic study of the dependence of W [γ] on the charge distribution we find similar scaling properties as for the homogeneous case. An extension to the Hubbard model on bipartite lattices is then derived and applied to finite and infinite systems with repulsive and attractive interactions. The high accuracy of this functional is demonstrated. Nevertheless, this approach is difficult to transfer to more complex systems, since the calculation of W [γ] applies to the system as a whole. To overcome this problem, we derive another approximation based on local scaling properties. This functional is formulated on-site so that it can be applied to any ordered or disordered Hamiltonian with on-site interaction. As applications we study the metal-insulator transition in the ionic Hubbard model in oneand two-dimensions, as well as the one-dimensional Hubbard chain with first and second nearest neighbor hoppings. Finally, we develop a numerical approach of W [γ], on the basis on exact diagonalizations of an effective many-body Hamiltonian corresponding to a cluster surrounded by an effective medium. This effective Hamiltonian depends on the density matrix γ and allows to derive approximation to W [γ] which improve systematically with increasing cluster size. The formulation is spin-dependent and allows a straightforward generalization to multi-orbital correlated systems such spd-Hamiltonians. In addition it take into account the effects of short-range charge and spin fluctuations in the functional. The accuracy of the method is demonstrated for the Hubbard model by comparison with the Bethe-Ansatz solution (1D) and quantum Monte Carlo simulations (2D). Finally, an outlook or relevant future developments of the theory is provided.
The microscopic theory of a superfluid Fermi liquid at finite temperature is developed for the case of a pure system with SSS-wave pairing, and applied to the calculation of the static properties. As a function of $\ensuremath{\theta}\ensuremath{\equiv}\frac{T}{{T}_{c}}$ these properties are determined entirely by the Landau parameters F0{F}_{0}F0​, F1{F}_{1}F1​, Z0{Z}_{0}Z0​, etc., characterizing quasiparticle interactions in the normal phase. In particular the spin susceptibility $\ensuremath{\chi}$ and the density of the normal component ${\ensuremath{\rho}}_{n}$ are given by $\frac{\ensuremath{\chi}(\ensuremath{\theta})}{\ensuremath{\chi}(1)}=(1+\frac{1}{4}{Z}_{0})\frac{f(\ensuremath{\theta})}{[1+\frac{1}{4}{Z}_{0}f(\ensuremath{\theta})]},$ $\frac{{\ensuremath{\rho}}_{n}}{\ensuremath{\rho}}=(1+\frac{1}{3}{F}_{1})\frac{f(\ensuremath{\theta})}{[1+\frac{1}{3}{F}_{1}f(\ensuremath{\theta})]},$ where the universal function $f(\ensuremath{\theta})\ensuremath{\equiv}\ensuremath{-}{[\ensuremath{\nu}(0)]}^{\ensuremath{-}1}{\ensuremath{\Sigma}}_{\mathrm{p}}(\frac{\mathrm{dn}}{d{E}_{\mathrm{p}}})$ is the "effective density of states near the Fermi surface" relative to its value $\ensuremath{\nu}(0)$ in the normal phase. Thus the often-quoted expression ${\ensuremath{\rho}}_{n}=\frac{1}{3}{\ensuremath{\Sigma}}_{\mathrm{p}}{\mathrm{p}}^{2}(\frac{\mathrm{dn}}{d{E}_{\mathrm{p}}})$ is valid for an interacting system only in the limit $T\ensuremath{\rightarrow}0$. In the latter part of the paper a simple phenomenological theory of "Fermi-liquid" effects on $\ensuremath{\chi}$ and ${\ensuremath{\rho}}_{n}$ is developed for arbitrary conditions (including the presence of impurities and pairing with $l\ensuremath{\ne}0$); it is found that under most circumstances explicit expressions for $\ensuremath{\chi}$ and ${\ensuremath{\rho}}_{n}$ may be obtained which involve only the Landau parameters and a suitably generalized effective density of states. The theory should apply to the possible superfluid phase of He3{\mathrm{He}}^{3}He3 and to most superconductors. It is suggested that the Knight shift in nontransition-metal superconductors should display some "Fermi-liquid" effects. The weak-field dc penetration depth $\ensuremath{\lambda}(T)$ is shown to be insensitive to such effects both in the Pippard limit and near Tc{T}_{c}Tc​; however, in a London superconductor at lower temperatures the correction to $\ensuremath{\lambda}(T)$ should be observable and yield a direct estimate of F1{F}_{1}F1​.
The first detailed comparison between ab initio calculations of finite fermionic superfluid systems, performed recently by Chang and Bertsch [Phys. Rev. A 76, 021603(R) (2007)] and by von Stecher, Grange, and Blume [e-print arXiv:0705.0671v1] and the extension of the density-functional theory superfluid local-density approximation (SLDA) is presented. It is shown that SLDA reproduces the total energies, number density distributions in inhomogeneous systems along with the energy of the normal state in homogeneous systems. Unlike the Kohn-Sham LDA, in SLDA the effective fermion mass differs from the bare fermion mass and the spectrum of elementary excitations is also reproduced.
I describe the time-dependent superfluid local density approximation, which is an adiabatic extension of the density functional theory to superfluid Fermi systems and their real-time dynamics. This new theoretical framework has been used to describe several phenomena in cold atomic gases and nuclear collective motion: excitation of the Higgs modes in strongly interacting Fermi superfluids, generation of quantized vortices, crossing and reconnection of vortices, excitation of the superflow at velocities above the critical velocity, excitation of quantum shock waves and domain walls in the collisions of superfluid atomic clouds, and excitation of collective states in nuclei.
Abstract A density-functional theory for superfluid systems is developed in the framework of the functional renormalization group based on the effective action formalism. We introduce the effective action for the particle-number and non-local pairing densities and demonstrate that the Hohenberg–Kohn theorem for superfluid systems is established in terms of the effective action. The flow equation for the effective action is then derived, where the flow parameter runs from 000 to 111, corresponding to the non-interacting and interacting systems. From the flow equation and the variational equation that the equilibrium density satisfies, we obtain the exact expression for the Kohn–Sham potential generalized to include the pairing potentials. The resultant Kohn–Sham potential has a nice feature in that it expresses the microscopic formulae of the external, Hartree, pairing and exchange–correlation terms separately. It is shown that our Kohn–Sham potential gives the ground-state energy of the Hartree–Fock–Bogoliubov theory by neglecting the correlations. An advantage of our exact formalism lies in the fact that it provides ways to improve the correlation part systematically.
In this Thesis we will theoretically address some issues concerning the Physics of ultracold Fermi gases, all of them with experimental relevance. The field of ultracold gases, and more recently of ultracold Fermi gases, is gathering a lot of experimental and theoretical interest for two main reasons: the great control on the relevant parameters of the problem and the relative simplicity of the minimal theory which is able to correctly describe the system. Building upon this solid background, ultracold gases provided an ideal laboratory for testing more refined theories and also for addressing fundamental issues of quantum mechanics as well as for simulating more complex physical systems such as those encountered in condensed matter. Even if the effective hamiltonian of ultracold gases can be simple, due to the diluteness of the system and the low temperature, which imply low energy physics, the solution of the quantum mechanic equations governing the state of these systems is not always simple. For the static properties usually mean-field solutions exist or perturbative expansions can be produced in some regimes. However Quantum Monte Carlo (QMC) techniques provide more accurate results especially in the strongly interacting regimes. For confined systems it is possible to use QMC only for a few particles, so that, for large number of particles, a fruitful combined use of Density Functional Theory (DFT) and QMC is necessary. The study of the dynamics of ultracold gases has received little attention with QMC techniques, due to the intrinsic computational difficulty of the many-body problem, so that general hydrodynamic equations are often used for studying the propagation of smoothly varying perturbations. In this Thesis we use QMC techniques for studying the problem of ferromagnetism in repulsive or effectively repulsive ultracold gases without a lattice and the problem of the Bardeen-Cooper-Schrieffer to Bose-Einstein-Condensation (BCS-BEC) crossover in two dimensions. We use DFT in the Local Density Approximation (LDA) for calculating the density profiles of ultracold Fermi gases in harmonic magneto-optical traps, starting from QMC equations of state. We study the propagation of first and second sound in ultracold Fermi gases in cylindrical geometry, using the hydrodynamic equations of superfluids.