The extension of the density functional theory (DFT) to include pairing correlations without formal violation of the particle-number conservation condition is described. This version of the theory can be considered as a foundation of the application of existing DFT plus pairing approaches to atoms, molecules, ultracooled and magnetically trapped atomic Fermi gases, and atomic nuclei where the number of particles is exactly conserved. The connection with the Hartree-Fock-Bogoliubov theory is discussed. The method of the quasilocal reduction of the nonlocal theory is described. This quasilocal reduction allows to obtain equations of motion which are much more simple for the numerical solution than the equations corresponding to the nonlocal case.
An extension of the time-dependent Hartree-Fock-Bogoliubov theory (ETDHFB) which includes higher-order effects such as screening of the pairing correlation is proposed. ETDHFB is applied to a pairing model and a fermion system trapped in a harmonic potential to test its feasibility by comparison with exact solutions. With the use of perturbative expressions for the pairing tensor and the two-body density matrix derived from ETDHFB, the screening effect is investigated for atomic fermion systems and isotopes of tin nuclei. It is found that the screening effect on the pairing correlation is not significant.
Background: The variational Hartree-Fock-Bogoliubov (HFB) mean-field theory is the starting point of various (ab initio) many-body methods dedicated to superfluid systems. In this context, pairing correlations may be driven towards zero either on purpose via HFB calculations constrained on, e.g., the particle-number variance or simply because internucleon interactions cannot sustain pairing correlations in the first place in, e.g., closed-shell systems. While taking this limit constitutes a text-book problem when the system is of closed-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.Purpose: The present work demonstrates that the zero-pairing limit of an HFB state is well-defined independently of the average particle number
A it is constrained to. Still, the nature of the limit state is shown to depend on the regime, i.e., on whether the nucleus characterizes as a closed-shell or an open-shell system when taking the limit. Finally, the consequences of the zero-pairing limit on Bogoliubov many-body perturbation theory (BMBPT) calculations performed on top of the HFB reference state are illustrated.Methods: The zero-pairing limit of a HFB state constrained to carry an arbitrary (integer) number of particles
A on average is worked out analytically and realized numerically using a two-nucleon interaction derived within the frame of chiral effective field theory.Results: The zero-pairing limit of the 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. First, the textbook situation is recovered for closed-shell systems, i.e., the limit state is reached for a finite value of the pairing strength (the well-known BardeenCooperSchrieffer (BCS) collapse) and takes the form of a single Slater determinant displaying (i) zero pairing energy, (ii) nondegenerate elementary excitations, and (iii) zero particle-number variance. Contrarily, a nonstandard situation is obtained for open-shell systems, i.e., the limit state is only reached for a zero value of the pairing interaction (no BCS collapse) and takes the form of a specific finite linear combination of Slater determinants displaying (a) a nonzero pairing energy, (b) degenerate elementary excitations, and (c) a nonzero particle-number variance for which an analytical formula is derived. This nonzero particle-number variance acts as a lower bound that depends in a specific way on the number of valence nucleons and on the degeneracy of the valence shell. All these findings are confirmed and illustrated numerically. Last but not least, BMBPT calculations of closed-shell (open-shell) nuclei are shown to be well-defined (ill-defined) in the zero-pairing limit.Conclusions: While HFB theory has been intensively scrutinized formally and numerically over the last decades, it still uncovers unknown and somewhat unexpected features. In the present paper, the zero-pairing limit of a HFB state carrying an arbitrary number of particles has been worked out and shown to lead to drastic differences and consequences depending on the closed-shell or open-shell nature of the system in that limit. From a general perspective, the present analysis demonstrates that HFB theory does not reduce to HF theory when the pairing field is driven to zero in the HFB Hamiltonian matrix.
Pairing properties of a trapped fermion gas consisting of atoms with magnetic dipole moment are studied using the Hartree–Fock–Bogoliubov theory (HFB) and the results are compared with those obtained from the exact diagonalization approach (EDA). It is shown that HFB underestimates two-body correlations and gives quite different atom–atom correlations than the results in EDA. Extended time-dependent HFB (ETDHFB), which is derived from the truncation of equations of motion for reduced density matrices, is also applied and it is found that the difficulties of HFB can be remedied by ETDHFB.
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
(TDHF)+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
TDHF+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.
The Hartree-Fock-Bogoliubov approximation is very useful for treating both long- and short-range correlations in finite quantum fermion systems, but it must be extended in order to describe detailed spectroscopic properties. One problem is the symmetry-breaking character of the HFB approximation. We present a general and systematic way to restore symmetries and to extend the configuration space using pfaffian formulas for the many-body matrix elements. The advantage of those formulas is that the sign of the matrix elements is unambiguously determined. It is also helpful to extend the space of configurations by constraining the HFB solutions in some way. A powerful method for finding these constrained solutions is the gradient method, based on the generalized Thouless transformation. The gradient method also preserves the number parity of the Bogoliubov transformation, which facilitates the application of the theory to systems with odd particle number.