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arXiv:1407.3024 · Physical Review C

Toward extremes of angular momentum: Application of the Pfaffian algorithm in realistic calculations

Long-Jun Wang, Fangqi Chen, T. Mizusaki, Makito Oi, Yang Ren Sun

Published Jul 21, 2014• 36 citations

Abstract

In a calculation of rotated matrix elements with angular momentum projection, the generalized Wick's theorem may encounter a practical problem of combinatorial complexity when the configurations have more than four quasiparticles (qp's). The problem can be solved by employing the Pfaffian algorithm generally applicable to calculations of matrix elements for Hartree-Fock-Bogoliubov states with any number of qp's. This breakthrough in many-body techniques enables studies of high-spin states in a shell-model framework. As the first application of the Pfaffian algorithm, the configuration space of the projected shell model is expanded to include 6-qp states for both positive and negative parities. Taking $^{166}\mathrm{Hf}$ as an example, we show that 6-qp states become the main configuration of the yrast band beyond spin $I\ensuremath{\approx}34\ensuremath{\hbar}$, which explains the observed third back-bending in moment of inertia. Structures of multi-qp high-$K$ isomers in $^{176}\mathrm{Hf}$ are analyzed as another example.

DOI: 10.1103/physrevc.90.011303

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In a calculation of rotated matrix elements with angular momentum projection, the generalized Wick's theorem may encounter a practical problem of combinatorial complexity when the configurations have more than four quasiparticles (qp's). The problem can be solved by employing the Pfaffian algorithm generally applicable to calculations of matrix elements for Hartree-Fock-Bogoliubov states with any number of qp's. This breakthrough in many-body techniques enables studies of high-spin states in a shell-model framework. As the first application of the Pfaffian algorithm, the configuration space of the projected shell model is expanded to include 6-qp states for both positive and negative parities. Taking

^{166}\mathrm{Hf}

as an example, we show that 6-qp states become the main configuration of the yrast band beyond spin

I\ensuremath{\approx}34\ensuremath{\hbar}

, which explains the observed third back-bending in moment of inertia. Structures of multi-qp high-

K

isomers in

^{176}\mathrm{Hf}

are analyzed as another example.

Recent developments of the projected shell model (PSM) are summarized. Firstly, by using the Pfaffian algorithm, the multi-quasiparticle configuration space is expanded to include 6-quasiparticle states. The yrast band of 166Hf at very high spins is studied as an example, where the observed third back-bending in the moment of inertia is well reproduced and explained. Secondly, an angular-momentum projected generate coordinate method is developed based on PSM. The evolution of the low-lying states, including the second 0+ state, of the soft Gd, Dy, and Er isotopes to the well-deformed ones is calculated, and compared with experimental data.

Numerical difficulties associated with computing matrix elements of operators between Hartree-Fock-Bogoliubov (HFB) wavefunctions have plagued the development of HFB-based many-body theories for decades. The problem arises from divisions by zero in the standard formulation of the nonorthogonal Wick's theorem in the limit of vanishing HFB overlap. In this Communication, we present a robust formulation of Wick's theorem that stays well-behaved regardless of whether the HFB states are orthogonal or not. This new formulation ensures cancellation between the zeros of the overlap and the poles of the Pfaffian, which appears naturally in fermionic systems. Our formula explicitly eliminates self-interaction, which otherwise causes additional numerical challenges. A computationally efficient version of our formalism enables robust symmetry-projected HFB calculations with the same computational cost as mean-field theories. Moreover, we avoid potentially diverging normalization factors by introducing a robust normalization procedure. The resulting formalism treats even and odd number of particles on equal footing and reduces to Hartree-Fock as a natural limit. As proof of concept, we present a numerically stable and accurate solution to a Jordan-Wigner-transformed Hamiltonian, whose singularities motivated the present work. Our robust formulation of Wick's theorem is a most promising development for methods using quasiparticle vacuum states.

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.