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Physical Review C

Symmetry analysis of many-body wave functions, with applications to the nuclear shell model

Akiva Novoselsky, Jacob Katriel

Published Jan 1, 1995• 5 citations
Publisher

Abstract

The weights of the different permutational symmetry components of a nonsymmetry-adapted many-particle wave function are evaluated in terms of the expectation values of the symmetric-group class sums. This facilitates the evaluation of the weights without the construction of a complete set of symmetry adapted functions. Subspace projection operators are introduced, to be used when prior knowledge about the symmetry-species composition of a wave function is available. The permutational weight analysis of a recursively angular-momentum coupled (shell model) wave function is presented as an illustration.

DOI
10.1103/physrevc.51.412

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The weights of the different permutational symmetry components of a nonsymmetry-adapted many-particle wave function are evaluated in terms of the expectation values of the symmetric-group class sums. This facilitates the evaluation of the weights without the construction of a complete set of symmetry adapted functions. Subspace projection operators are introduced, to be used when prior knowledge about the symmetry-species composition of a wave function is available. The permutational weight analysis of a recursively angular-momentum coupled (shell model) wave function is presented as an illustration.
Variational Quantum Eigensolvers (VQEs) have become a standard tool for use in preparing eigenstates in quantum simulations of many-body systems. In the case of the nuclear shell model, various adaptations of the VQE have been shown to be able to produce ground and excited states of nuclei. The VQE algorithm works by seeking minima in a cost function, which is often the expectation value of the energy. For a well-formulated problem, symmetries that are respected by the Hamiltonian should appear in the final converged solution provided by the VQE, even if those symmetries are broken by the wave function ansatz. We demonstrate explicit appearance of the particle–hole symmetry, and explicit recovery of angular momentum conservation due to rotational symmetry, during VQE runs in the case of the nuclear shell model. We conduct analyses of how the symmetry convergence appears in different ansatz formulations, and suggest that information obtained could be used in future VQE design.
The permutation symmetry of Newtonian stationary-state functions – such as the total momentum and the Hamiltonian – is crucial for correct state counting in classical statistical mechanics, but plays virtually no role for classical many-body systems. In contrast, it yields novel effects for quantum many-body systems of equal/identical particles. In order to avoid the misunderstandings Jaynes (1992) has rightly stressed, basic notions, such as equal and identical particles, (in)distinguishability and exchangeability (the really relevant notion) are discussed first within classical mechanics. Then, they are applied to the weight (limiting) functions. The permutation symmetry of the wave functions follow largely from that of the weight functions. The different effects for bosons and fermions are mentioned and illustrated. For the generalization towards anyons and the fractional quantum Hall effect, some ideas for further exploration are proposed. Entanglement is treated as a consequence of the conservation laws, in particular, for the angular momentum.
The conventional method of constructing wave functions of pure angular momentum for a composite system is based on the idea of coupling the angular momenta of the constituents. Instead of this synthetic method, an analytical approach is here introduced. It is pointed out that an arbitrary trial wave function for the total system in a unique way must be resolvable into orthogonal components of pure angular momentum associated with different quantum numbers. A particular component can be selected by means of certain 'projection operators', which annihilate all components except the one desired. Such a projection operator is simply a product of commuting factors, each one of which annihilates a specific eigenfunction to the angular momentum under consideration. Physically this idea is of importance, since one can now start out from a rough model wave function based essentially on qualitative arguments, for instance of the independent-particle type, and then obtain a mathematically and physically much better trial function by selecting the particular component of the original function which has the correct symmetry type desired. The projection operators are studied in some detail both as products and in expanded form. The case of degenerate subspaces of the same angular momentum quantum numbers is discussed, and the problem of constructing an orthogonal subset of functions is solved by a simple elimination procedure; the connection with the conventional seniority idea is briefly discussed.
In this paper we analyze a recently proposed approach for the construction of antisymmetric functions for atomic and molecular systems. It is based on the assumption that the main problems with Hartree-Fock wavefunctions stem from their lack of proper permutation symmetry. This alternative building approach is based on products of a space times a spin function with opposite permutation symmetry. The main argument for devising such factors is that the eigenfunctions of the non-relativistic Hamiltonian are either symmetric or antisymmetric with respect to the transposition of the variables of a pair of electrons. However, since the eigenfunctions of the non-relativistic Hamiltonian are basis for the irreducible representations of the symmetric group they are not necessarily symmetric or antisymmetric, except in the trivial case of two electrons. We carry out a simple and straightforward general analysis of the symmetry of the eigenfunctions of the non-relativistic Hamiltonian and illustrate our conclusions by means of two exactly-solvable models of N=2N=2N=2 and N=3N=3N=3 identical interacting particles.
Matrix elements of two-body operators between many-particle permutational symmetry-adapted functions in hyperspherical coordinates are constructed. The matrix elements are evaluated using the appropriate hyperspherical coefficients of fractional parentage, the Raynal-Revai coefficients, and the hyperspherical recoupling coefficients. We use the power expansion of the two-body operators and obtain an analytic expression for the matrix element of each term. These expressions are studied numerically. The results allow precise evaluations of two-body matrix elements for few-body calculations in nuclear, atomic, and molecular physics.