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arXiv:1102.2151 · Physical Review C

Technical aspects of the evaluation of the overlap of Hartree-Fock-Bogoliubov wave functions

Luis Miguel Robledo

Published Jul 8, 2011• 27 citations
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Abstract

Several technical aspects concerning the evaluation of the overlap between two mean-field wave functions of the Hartree-Fock-Bogoliubov type are discussed. The limit when several orbitals become fully occupied is derived as well as the formula to reduce the dimensionality of the problem when exactly empty orbitals are present. The formalism is also extended to deal with different bases for each of the wave functions. Several practical results concerning the evaluation of pfaffians, as well as the canonical decomposition of norm overlaps, are also discussed in the Appendices.

DOI
10.1103/physrevc.84.014307

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Several technical aspects concerning the evaluation of the overlap between two mean-field wave functions of the Hartree-Fock-Bogoliubov type are discussed. The limit when several orbitals become fully occupied is derived as well as the formula to reduce the dimensionality of the problem when exactly empty orbitals are present. The formalism is also extended to deal with different bases for each of the wave functions. Several practical results concerning the evaluation of pfaffians, as well as the canonical decomposition of norm overlaps, are also discussed in the Appendices.
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.
A formula to calculate the norm overlap between Hartree–Fock–Bogoliubov (HFB) states with odd number parity (one quasi-particle excited states) is derived with the help of Grassmann numbers and Fermion coherent states. The final formula is expressed in terms of a product of the Pfaffian for a neighboring even–even system (the zero quasi-particle state), and an extra factor consisting of the Bogoliubov transformation matrix and the anti-symmetric matrix in Thoulessʼ HFB ansatz for the even–even system.
The nuclear many-body approach beyond the mean-field approx- imation demands overlap calculations of different many-body states. Norm overlaps between two different Hartree-Fock-Bogoliubov states can be calcu- lated by means of the Onishi formula. However, the formula leaves the sign of the norm overlap undetermined. Several approaches have been proposed by Hara-Hayashi-Ring, Neergard-Wust, and Robledo. In the present paper, the Neergard-Wust formula is examined whether it is applicable to practical numer- ical calculations, although the formula was dismissed by many nuclear theoreti- cians so far for unknown reasons.
For the overlap matrix element between Hartree–Fock–Bogoliubov states, there are two analytically different formulae: one with the square root of the determinant (the Onishi formula) and the other with the Pfaffian (Robledo's Pfaffian formula). The former formula is two-valued as a complex function, hence it leaves the sign of the norm overlap undetermined (i.e., the so-called sign problem of the Onishi formula). On the other hand, the latter formula does not suffer from the sign problem. The derivations for these two formulae are so different that the reasons are obscured why the resultant formulae possess different analytical properties. In this paper, we discuss the reason why the difference occurs by means of the consistent framework, which is based on the linked cluster theorem and the product-sum identity for the Pfaffian. Through this discussion, we elucidate the source of the sign problem in the Onishi formula. We also point out that different summation methods of series expansions may result in analytically different formulae.
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.