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arXiv:1108.5479 · Physical Review Letters

Symmetry Restoration in Hartree-Fock-Bogoliubov Based Theories

G. F. Bertsch, Luis Miguel Robledo

Published Jan 26, 2012• 94 citations
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Abstract

We present a Pfaffian formula for projection and symmetry restoration for wave functions of the general Bogoliubov form, including quasiparticle excited states and linear combinations of them. This solves a long-standing problem in calculating states of good symmetry, arising from the sign ambiguity of the commonly used determinant formula. A simple example is given of projecting a good particle number and angular momentum from a Bogoliubov wave function in the Fock space of a single j-shell.

DOI
10.1103/physrevlett.108.042505

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We present a Pfaffian formula for projection and symmetry restoration for wave functions of the general Bogoliubov form, including quasiparticle excited states and linear combinations of them. This solves a long-standing problem in calculating states of good symmetry, arising from the sign ambiguity of the commonly used determinant formula. A simple example is given of projecting a good particle number and angular momentum from a Bogoliubov wave function in the Fock space of a single j-shell.
The finite-temperature Hartree-Fock-Bogoliubov (HFB) approximation often breaks symmetries of the underlying many-body Hamiltonian. Restricting the calculation of the HFB partition function to a subspace with good quantum numbers through projection after variation restores some of the correlations lost in breaking these symmetries, although effects of the broken symmetries such as sharp kinks at phase transitions remain. However, the most general projection after variation formula in the finite-temperature HFB approximation is limited by a sign ambiguity. Here, we extend the Pfaffian formula for the many-body traces of HFB density operators introduced by L. M. Robledo in Ref. [1] to eliminate this sign ambiguity and evaluate the more complicated many-body traces required in projection after variation in the most general HFB case. We validate our method through a proof-of-principle calculation of the particle-number-projected HFB thermal energy in a simple model.
The restoration of particle number and angular momentum symmetry using projection operators has been theoretically investigated for mean-field Hartree-Fock-Bogoliubov (HFB) states. A computer code for the projection of particle number was then implemented. To do so efficiently and avoid the sign ambiguity of the Onishi formula, the computation of overlap between quasi-particle vaccums using Pfaffians was investigated. Different algorithms for the the Pfaffian from~\cite{GBBertschRobledo},\cite{Wimmer}, was tested for performance and accuracy. For the same reason different truncations of the model space was also investigated. The particle number projector was then implemented in \textit{HOSPHE} \cite{Carlsson} for calculations of ground states pertaining to an effective Quadrupole plus Pairing Hamiltonian calculated using the SLy4 parametrization of the Skyrme interaction.
The finite-temperature Hartree-Fock-Bogoliubov (HFB) approximation often breaks symmetries of the underlying many-body Hamiltonian. Restricting the calculation of the HFB partition function to a subspace with good quantum numbers through projection after variation restores some of the correlations lost in breaking these symmetries, although effects of the broken symmetries such as sharp kinks at phase transitions remain. However, the most general projection after variation formula in the finite-temperature HFB approximation is limited by a sign ambiguity. Here, I extend the Pfaffian formula for the many-body traces of HFB density operators introduced by Robledo [L. M. Robledo, Phys. Rev. C. 79, 021302(R) (2009)] to eliminate this sign ambiguity and evaluate the more complicated many-body traces required in projection after variation in the most general HFB case. The method is validated through a proof-of-principle calculation of the particle-number-projected HFB thermal energy in a simple model.
Using the Pfaffian identity, the formula for the overlap between Hartree-Fock-Bogoliubov (HFB) vacua, recently proposed by Bertsch and Robledo [Phys. Rev. Lett. {\bf 108}, 042505(2012)] is deduced into a simpler form. This new formula does not explicitly depend on the Bloch-Messiah decomposition of the HFB transformation, but it requires the existence of the V−1V^{-1}V−1 matrix. It presents the significant convenience of application for the symmetry restoration in the wave functions of general Bogoliubov form. Numerical calculations show that this formula is able to reproduce the results of the Onishi formula with the same accuracy as well as having the correct sign. It is also shown that a small number of the integrating mesh points (Nmesh=16N_\text{mesh}=16Nmesh​=16) is enough to perform the particle number projection even for the heavy nuclear system.
In this Letter, we present a new expression for the overlaps of wave functions in Hartree-Fock-Bogoliubov based theories. Starting from the Pfaffian formula by Bertsch et al. [1], an exact and computationally stable formula for overlaps is derived. We illustrate the convenience of this new formulation with a numerical application in the context of the particle-number projection method. This new formula allows for substantially increased precision and versatility in chemical, atomic, and nuclear physics applications, particularly for methods dealing with superfluidity, symmetry restoration, and uses of nonorthogonal many-body basis states.
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.