Hartree-Fock-Bogoliubov Equations Research Articles

Dynamics of mean-field bosons at positive temperature

We study the time evolution of an initially trapped weakly interacting Bose gas at positive temperature, after the trapping potential has been switched off. It has been recently shown in Deuchert–Seiringer (2021) that the one-particle density matrix of Gibbs states of the interacting trapped gas is given, to leading order in N , as N \rightarrow \infty , by that of the ideal gas, with the condensate wave function replaced by the minimizer of the Hartree energy functional. We show that this structure is stable with respect to the many-body evolution in the following sense: the dynamics can be approximated in terms of the time-dependent Hartree equation for the condensate wave function and in terms of the free evolution for the thermally excited particles. The main technical novelty of our work is the use of the Hartree–Fock–Bogoliubov equations to define a fluctuation dynamics.

Enhanced moments of inertia for rotation in neutron-rich nuclei

Ground-state moments of inertia (MoI) are investigated for approximately 1700 even–even nuclei from the proton drip line to the neutron drip up to Z=120 and N=184. The cranked Hartree–Fock–Bogoliubov equation is solved in the coordinate space using the Skyrme and pairing energy density functionals. This model well describes the available experimental data of the first excited Iπ=2+ state energy of more than 300 nuclides possessing appreciable deformation. The MoI is found to greatly increase near the drip line, whereas the deformation is found to be not as strong as estimated by the empirical relation when the pairing functional including the isovector-density dependence is adopted. The currently used pairing functionals produce large uncertainties in the prediction of E(21+) values near the neutron drip line.

A Hartree-Fock-Bogoliubov Study on the Pairing Correlations of the Isotopes of Cobalt

Background: The phenomena of nucleon pairing could be outlined from the Bethe-Weizäcker semi-empirical formula, from which the nuclear properties, viz. the binding energy, stability, shape etc. could be clearly sketched. Though the pairing correlation seems to be a small correction to the binding energy term, it plays a determinative role in defining the structure of nuclear systems. The addition to the binding energy in turn affects the position of the isotope on the dripline and hence increases the stability.
 Purpose: To study the effects of pairing on the ground state properties of the isotopes of Cobalt.
 Methods: We use Hartree-Fock-Bogoliubov (HFB) theory for the study. The general wave functions for the HFB approach are determined from variational principle. The eigen functions for the Hamiltonian are connected with the particle operators through the Bogoliubov transformations. The Hartree-Fock energy is obtained through the minimization of the variational parameter and the HFB equation is solved by iterative diagonalization by restoring the particle number symmetry.
 Results: The HFB analysis substantiates the effect of pairing correlation on binding energies, neutron and proton pairing energies, neutron and proton pairing gaps and one- and two-neutron separation energies of the Cobalt isotopes. The binding energies and one and two-neutron separation energies match with the experimental values and for pairing energies and pairing gaps, the regions where pairing is significant and the effects of shell closure at the vicinity of magic configuration of neutrons could be recognized.
 Conclusion: The Hartree-Fock-Bogoliubov calculations of the effects of pairing could be used as an efficient tool to study the nuclear structure. It can be ascertained that pairing plays an important role in determining the ground state properties of atomic nuclei.

The time-dependent Hartree–Fock–Bogoliubov equations for Bosons

We introduce the map of dynamics of quantum Bose gases into dynamics of quasifree states, which we call the “nonlinear quasifree approximation”. We use this map to derive the time-dependent Hartree–Fock–Bogoliubov (HFB) equations describing the dynamics of quantum fluctuations around a Bose–Einstein condensate. We prove global well-posedness of the HFB equations for pair potentials satisfying suitable regularity conditions, and we establish important conservation laws. We show that the space of solutions of the HFB equations has a symplectic structure reminiscent of a Hamiltonian system. This is then used to relate the HFB equations to the HFB eigenvalue equations discussed in the physics literature. We also construct Gibbs equilibrium states at positive temperature associated with the HFB equations, and we establish criteria for the appearance of Bose–Einstein condensation.

1S0 Pairing Gaps, Chemical Potentials and Entrainment Matrix in Superfluid Neutron-Star Cores for the Brussels–Montreal Functionals

Temperature and velocity-dependent 1S0 pairing gaps, chemical potentials and entrainment matrix in dense homogeneous neutron–proton superfluid mixtures constituting the outer core of neutron stars, are determined fully self-consistently by solving numerically the time-dependent Hartree–Fock–Bogoliubov equations over the whole range of temperatures and flow velocities for which superfluidity can exist. Calculations have been made for npeμ in beta-equilibrium using the Brussels–Montreal functional BSk24. The accuracy of various approximations is assessed and the physical meaning of the different velocities and momentum densities appearing in the theory is clarified. Together with the unified equation of state published earlier, the present results provide consistent microscopic inputs for modeling superfluid neutron-star cores.

Numerical solution of large scale Hartree–Fock–Bogoliubov equations

The Hartree–Fock–Bogoliubov (HFB) theory is the starting point for treating superconducting systems. However, the computational cost for solving large scale HFB equations can be much larger than that of the Hartree–Fock equations, particularly when the Hamiltonian matrix is sparse, and the number of electrons N is relatively small compared to the matrix size Nb. We first provide a concise and relatively self-contained review of the HFB theory for general finite sized quantum systems, with special focus on the treatment of spin symmetries from a linear algebra perspective. We then demonstrate that the pole expansion and selected inversion (PEXSI) method can be particularly well suited for solving large scale HFB equations. For a Hubbard-type Hamiltonian, the cost of PEXSI is at most 𝒪(Nb2) for both gapped and gapless systems, which can be significantly faster than the standard cubic scaling diagonalization methods. We show that PEXSI can solve a two-dimensional Hubbard-Hofstadter model with Nb up to 2.88 × 106, and the wall clock time is less than 100 s using 17 280 CPU cores. This enables the simulation of physical systems under experimentally realizable magnetic fields, which cannot be otherwise simulated with smaller systems.

Global estimates for the Hartree–Fock–Bogoliubov equations

We prove that certain Sobolev-type norms, slightly stronger than those given by energy conservation, stay bounded uniformly in time and N. This allows one to extend the local existence results of the second and third author globally in time. The proof is based on interaction Morawetz-type estimates and Strichartz estimates (including some new end-point results) for the equation in mixed coordinates such as The main new technical ingredient is a dispersive estimate in mixed coordinates, which may be of interest in its own right.

Hartree–Fock–Bogoliubov theory for odd-mass nuclei with a time-odd constraint and application to deformed halo nuclei

Abstract We show that the lowest-energy solution of the Hartree–Fock–Bogoliubov (HFB) equation has even particle-number parity as long as the time-reversal symmetry is conserved in the HFB Hamiltonian without null eigenvalues. Based on this finding, we give a rigorous foundation for a method for solving the HFB equation to describe the ground state of odd-mass nuclei by employing a time-reversal antisymmetric constraint operator to the Hamiltonian, where one obtains directly the ground state as a self-consistent solution of the cranked-HFB-type equation. Numerical analysis is performed for the neutron-rich Mg isotopes with a reasonable choice for the operator, and it is demonstrated that the anomalous increase in the matter radius of $^{37}$Mg is well described when the last neutron occupies a low-angular-momentum orbital in the framework of the nuclear energy density functional method, revealing the deformed halo structure.

Zero-pairing limit of Hartree-Fock-Bogoliubov reference states

The variational Hartree-Fock-Bogoliubov (HFB) mean-field theory is the starting point of various (ab initio) many-body methods dedicated to superfluid systems. While taking the zero-pairing limit of HFB equations constitutes a text-book problem when the system is of closed-(sub)shell character, it is typically, although wrongly, thought to be ill-defined whenever the naive filling of single-particle levels corresponds to an open-shell system. The present work demonstrates that the zero-pairing limit of an HFB state is mathematically well-defined, independently of the closed- or open-shell character of the system in the limit. Still, the nature of the limit state strongly depends on the underlying shell structure and on the associated naive filling reached in the zero-pairing limit for the particle number A of interest. All the analytical findings are confirmed and illustrated numerically. While HFB theory has been intensively scrutinized formally and numerically over the last decades, it still uncovers unknown and somewhat unexpected features. From this general perspective, the present analysis demonstrates that HFB theory does not reduce to Hartree-Fock theory even when the pairing field is driven to zero in the HFB Hamiltonian matrix.

Systematic study of nuclear structure properties of proton-rich even-even tellurium isotopes with the Gogny energy density functional

The ground state nuclear structure properties of the proton rich even-even tellurium isotopes are studied by using Gogny energy density functional within the framework of Hartree-Fock-Bogoliubov (HFB) method. The HFB equations are solved by using the axial cylindrical transformed deformed harmonic oscillator basis. The full parameterization of Gogny energy density functional is employed in the present study. The evolution of the neutron density distributions with an increase in neutron number is studied and emergence of various nuclear structure phenomena is investigated. Besides this, the ground state nuclear structure properties such as nuclear multipole moments, deformation parameters, binding energies, pairing energies, root mean square radii and charge radii are obtained for the even-even proton-rich tellurium isotopes. The theoretical results on the nuclear ground state properties are compared with the available experimental data and good agreement is found.

A systematic study of alpha and cluster decay in Platinum isotopes

The feasibility of alpha and cluster decay from Pt isotopes has been investigated within the framework of Skyrme Hartree–Fock–Bogoliubov (HFB) theory. Calculations have been carried out for various Skyrme forces. Harmonic oscillator and transformed harmonic oscillator basis are used to solve HFB equations. The role played by shell closure is analyzed. Half-lives are estimated with the help of Universal Decay Law (UDL). Geiger–Nuttal plots are also drawn and their linear nature is successfully reproduced.

Uniform in N global well-posedness of the time-dependent Hartree–Fock–Bogoliubov equations in $$\mathbb {R}^{1+1}$$ R 1 + 1

In this article, we prove the global well-posedness of the time-dependent Hartree-Fock-Bogoliubov (TDHFB) equations in $\mathbb{R}^{1+1}$ with two-body interaction potentials of the form $N^{-1}v_N(x) = N^{\beta-1} v(N^\beta x)$ where $v$ is a sufficiently regular radial function $v \in L^1(\mathbb{R})\cap C^\infty(\mathbb{R})$. In particular, using methods of dispersive PDEs similar to the ones used in Grillakis and Machedon, Comm. PDEs., (2017), we are able to show for any scaling parameter $\beta>0$ the TDHFB equations are globally well-posed in some Strichartz-type spaces independent of $N$, cf. (Bach et al. in arXiv:1602.05171).

A new statistical method for the structure of the inner crust of neutron stars

We investigated the structure of the low density regions of the inner crust of neutron stars using the Hartree–Fock–Bogoliubov (HFB) model to predict the proton content Z of the nuclear clusters and, together with the lattice spacing, the proton content of the crust as a function of the total baryonic density . The exploration of the energy surface in the configuration space and the search for the local minima require thousands of calculations. Each of them implies a HFB calculation in a box with a large number of particles, thus making the whole process very demanding. In this work, we apply a statistical model called Gaussian process emulator that makes the exploration of the energy surface ten times faster. We also present a novel treatment of the HFB equations that leads to an uncertainty on the total energy of per particle. Such a high precision is necessary to distinguish neighbour configurations around the energy minima.

A numerical perspective on Hartree−Fock−Bogoliubov theory

The method of choice for describing attractive quantum systems is Hartree-Fock-Bogoliubov (HFB) theory. This is a nonlinear model which allows for the description of pairing effects, the main explanation for the superconductivity of certain materials at very low temperature. This paper is the first study of Hartree-Fock-Bogoliubov theory from the point of view of numerical analysis. We start by discussing its proper discretization and then analyze the convergence of the simple fixed point (Roothaan) algorithm. Following works by Canc\`es, Le Bris and Levitt for electrons in atoms and molecules, we show that this algorithm either converges to a solution of the equation, or oscillates between two states, none of them being a solution to the HFB equations. We also adapt the Optimal Damping Algorithm of Canc\`es and Le Bris to the HFB setting and we analyze it. The last part of the paper is devoted to numerical experiments. We consider a purely gravitational system and numerically discover that pairing always occurs. We then examine a simplified model for nucleons, with an effective interaction similar to what is often used in nuclear physics. In both cases we discuss the importance of using a damping algorithm.

Application of the inverse Hamiltonian method to Hartree-Fock-Bogoliubov calculations

We solve the Hartree-Fock-Bogoliubov (HFB) equations for a spherical mean field and a pairing potential with the inverse Hamiltonian method, which we have developed for the solution of the Dirac equation. This method is based on the variational principle for the inverse Hamiltonian, and is applicable to Hamiltonians that are bound neither from above nor below. We demonstrate that the method works well not only for the Dirac but also for the HFB equations.

Elementary Excitations of a Higgs–Yukawa System

This work investigates the physics of elementary excitations for the so-called relativistic quantum scalar plasma system, also known as the Higgs–Yukawa system. Following the Nemes–Piza–Kerman–Lin many-body procedure, the random-phase approximation (RPA) equations were obtained for this model by linearizing the time-dependent Hartree–Fock–Bogoliubov equations of motion around equilibrium. The resulting equations have a closed solution, from which the spectrum of excitation modes are studied. We show that the RPA oscillatory modes give the one-boson and two-fermion states of the theory. The results indicate the existence of bound states in certain regions in the phase diagram. Applying these results to recent Large Hadron Collider observations concerning the mass of the Higgs boson, we determine limits for the intensity of the coupling constant g of the Higgs–Yukawa model, in the RPA mean-field approximation, for three decay channels of the Higgs boson. Finally, we verify that, within our approximations, only Higgs bosons with masses larger than 190 GeV/\(c^2\) can decay into top quarks.

Pairing dynamics in particle transport

We analyze the effect of pairing on particle transport in time-dependent theories based on the Hartree-Fock-Bogoliubov (HFB) or BCS approximations. The equations of motion for the HFB density matrices are unique and the theory respects the usual conservation laws defined by commutators of the conserved quantity with the Hamiltonian. In contrast, the theories based on the BCS approximation are more problematic. In the usual formulation of time-dependent Hartree-Fock $(\mathrm{TDHF})+\mathrm{BCS}$, the equation of continuity is violated and one sees unphysical oscillations in particle densities. This can be ameliorated by freezing the occupation numbers during the evolution in $\mathrm{TDHF}+\mathrm{BCS}$, but there are other problems with the BCS approximation that make it doubtful for reaction dynamics. We also compare different numerical implementations of the time-dependent HFB equations. The equations of motion for the $U$ and $V$ Bogoliubov transformations are not unique, but it appears that the usual formulation is also the most efficient. Finally, we compare the time-dependent HFB solutions with numerically exact solutions of the two-particle Schr\"odinger equation. Depending on the treatment of the initial state, the HFB dynamics produces a particle emission rate at short times similar to that of the Schr\"odinger equation. At long times, the total particle emission can be quite different, due to inherent mean-field approximation of the HFB theory.

Self-consistent pairing interaction and collective motion in nuclei: a semiclassical approach

The solutions of the semiclassical time–dependent Hartree–Fock-Bogoliubov equations of motion are studied in a linear approximation in which the pairing field is allowed to oscillate and to become complex. The pairing field fluctuations are derived from the self–consistent relation (the gap equation of the BCS type), while the static pairing field is approximated with a phenomenological constant Δ. The self–consistent pairing-field fluctuations introduce possibility of new collective modes of the system. We have found out the dispersion relation which determines possible collective modes of the system generated by the pairing interaction. The obvious solution of our dispersion relation at ω=0 corresponds to the Anderson–Goldstone–Nambu mode and is related to gauge symmetry. The solutions of dispersion relation have been studied in a simple model, in which nuclei are represented as homogeneous spheres of symmetric nuclear matter characterized by parameters (size, density, pairing gap) typical of heavy nuclei. We have found that the dispersion relation has approximate solution at ħω≈2Δ for the monopole channel. Our semiclassical approach is valid for both weak and strong pairing. Here we focus on weak pairing which is suitable for systems with size and pairing parameter appropriated to nuclei.

Dynamical Hartree-Fock-Bogoliubov theory of vortices in Bose-Einstein condensates at finite temperature

We present a method utilizing the continuity equation for the condensate density to make predictions of the precessional frequency of single off-axis vortices and of vortex arrays in Bose-Einstein condensates at finite temperature. We also present an orthogonalized Hartree-Fock-Bogoliubov (HFB) formalism. We solve the continuity equation for the condensate density self-consistently with the orthogonalized HFB equations and find stationary solutions in the frame rotating at this frequency. As an example of the utility of this formalism we obtain time-independent solutions for quasi-two-dimensional rotating systems in the corotating frame. We compare these results with time-dependent predictions where we simulate stirring of the condensate.

Effects of self-consistency in semiclassical pairing theory

An extended Vlasov equation, derived from the time-dependent Hartree–Fock–Bogoliubov equation of motion, is used to study the effects of pairing on the nuclear density-density linear response function in semiclassical approximation. Within the approximations adopted here, the fluctuations of the pairing field are purely imaginary and play a crucial role in eliminating a spurious mode that gives fluctuations of the number of particle and in reproducing the correct value of the energy-weighted sum rule. The semiclassical approach seems to have some difficulty in describing pairing vibrations. Further work on this problem is needed.