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arXiv:1005.0300 · Modern Physics Letters A

DENSITY FUNCTIONAL FOR PAIRING WITH PARTICLE NUMBER CONSERVATION

Denis Lacroix A, Guillaume Hupin

Published Jul 19, 2010• 0 citations
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Abstract

In this work, a new functional is introduced to treat pairing correlations in finite many-body systems. Guided by the projected BCS framework, the energy is written as a functional of occupation numbers. It is shown to generalize the BCS approach and to provide an alternative to Variation After Projection framework. Illustrations of the new approach are given for the pairing Hamiltonian for various particle numbers and coupling strengths. In all case, a very good agreement with the exact solution is found.

DOI
10.1142/s0217732310000484

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In this work, a new functional is introduced to treat pairing correlations in finite many-body systems. Guided by the projected BCS framework, the energy is written as a functional of occupation numbers. It is shown to generalize the BCS approach and to provide an alternative to Variation After Projection framework. Illustrations of the new approach are given for the pairing Hamiltonian for various particle numbers and coupling strengths. In all case, a very good agreement with the exact solution is found.
Different steps leading to the new functional for pairing based on natural orbitals and occupancies proposed earlier [D. Lacroix and G. Hupin, Phys. Rev. B 82, 144509 (2010)] are carefully analyzed. Properties of quasiparticle states projected onto good particle numbers are first reviewed. These properties are used to (i) prove the existence of such a functional, (ii) provide an explicit functional through a 1/N1/N1/N expansion starting from the BCS approach, and (iii) give a compact form of the functional summing up all orders in the expansion. The functional is benchmarked in the case of the picket-fence pairing Hamiltonian where even and odd systems are studied, using the blocking technique, at various particle numbers and coupling strengths, with uniform and random single-particle level spacing. In all cases, very good agreement is found, with a deviation of $<$1% compared to the exact energy.
The BCS and/or Hartree-Fock-Bogoliubov theories are extended by treating the effect of four quasiparticle states perturbatively. The approach is tested on the pairing Hamiltonian, showing that it combines the advantage of standard perturbation theory, valid at low pairing strength, and of nonperturbative approaches breaking the particle number, valid at higher pairing strength. Including the restoration of particle number further improves the description of pairing correlation. In the presented test, the agreement between the exact solution and the combined perturbative plus projection is almost perfect. The proposed method scales friendly when the number of particles increases and provides a simple alternative to other more complicated approaches.
The ground-state pairing correlations in finite fermionic systems are described with a high degree of accuracy within a variational approach based on a combined coupled-cluster and particle-number-projected BCS ansatz. The flexibility of this symmetry-preserving wave function enables a unified picture valid from weak to strong coupling, both in small and large systems. The present variational approach consistently yields an energy upper bound while operating at the same level of precision as the nonvariational particle-number-projected Bogoliubov-coupled-cluster theory [Phys. Rev. C 99, 044301 (2019)].
A method is described to construct the ground state of a general pairing Hamiltonian for a finite nuclear systemas a product of collective, real, distinct pairs. These are determined sequentially via an iterative variational procedure that resorts to diagonalizations of the Hamiltonian in restricted model spaces. Different applications of themethod are provided that include comparisonswith exact and projected BCS results. The quantities that are examined are correlation energies, occupation numbers and pair transfer matrix elements. The method is seen to work well leading, under some circumstances, to solutions that are basically exact.
A new stochastic number projection method is proposed. The component of the BCS wave function corresponding to the right number of particles is obtained by means of a Metropolis algorithm in which the weight functions are constructed from the single-particle occupation probability. Either standard BCS or Lipkin-Nogami probability distributions can be used, thus the method is applicable for any pairing strength. The accuracy of the method is tested in the computation of pairing energies of model and real systems.
The mean values of a many-body Hamiltonian including a proton-neutron pairing term and matrix elements of one-, two-, and four-body operators within a basis of particle-number-projected BCS states are analytically expressed in terms of a single function Q(N)Q(N)Q(N) depending on the number of particles, NNN. The function Q(N)Q(N)Q(N) is calculated using a recursion in NNN in which the shells and the BCS angles are kept the same for any iteration step. An illustrative example is numerically considered in a restricted single-particle space. Some specific features of the standard BCS, the projection after variation approach, and the variation after projection formalism are pointed out.