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arXiv:2307.15149 · Molecular Physics

Restoring permutational invariance in the Jordan–Wigner transformation

Thomas M. Henderson, Fei Gao, Gustavo E. Scuseria

Published Sep 5, 2023• 7 citations
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Abstract

The Jordan–Wigner transformation is a powerful tool for converting systems of spins into systems of fermions, or vice versa. While this mapping is exact, the transformation itself depends on the labelling of the spins. One consequence of this dependence is that approximate solutions of a Jordan–Wigner-transformed Hamiltonian may depend on the (physically inconsequential) labelling of the spins. In this work, we turn to an extended Jordan–Wigner transformation which remedies this problem and which may also introduce some correlation atop the Hartree–Fock solution of a transformed spin Hamiltonian. We demonstrate that this extended Jordan–Wigner transformation can be thought of as arising from a unitary version of the Lie algebraic similarity transformation (LAST) theory. We show how these ideas, particularly in combination with the standard (non-unitary) version of LAST, can provide a potentially powerful tool for the treatment of the XXZ and J1−J2 Heisenberg Hamiltonians.

DOI
10.1080/00268976.2023.2254857

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The Jordan–Wigner transformation is a powerful tool for converting systems of spins into systems of fermions, or vice versa. While this mapping is exact, the transformation itself depends on the labelling of the spins. One consequence of this dependence is that approximate solutions of a Jordan–Wigner-transformed Hamiltonian may depend on the (physically inconsequential) labelling of the spins. In this work, we turn to an extended Jordan–Wigner transformation which remedies this problem and which may also introduce some correlation atop the Hartree–Fock solution of a transformed spin Hamiltonian. We demonstrate that this extended Jordan–Wigner transformation can be thought of as arising from a unitary version of the Lie algebraic similarity transformation (LAST) theory. We show how these ideas, particularly in combination with the standard (non-unitary) version of LAST, can provide a potentially powerful tool for the treatment of the XXZ and J1−J2 Heisenberg Hamiltonians.
High Resolution Image Download MS PowerPoint Slide Recent work has highlighted that the strong correlation inherent in spin Hamiltonians can be effectively reduced by mapping spins to Fermions via the Jordan–Wigner transformation (JW). The Hartree–Fock method is straightforward in the Fermionic domain and may provide a reasonable approximation to the ground state. Correlation with respect to the Fermionic mean field can be recovered based on Lie-algebraic similarity transformation (LAST) with two-body correlators. Specifically, a unitary LAST variant eliminates the dependence on site ordering, while a nonunitary LAST yields size-extensive correlation energies. Whereas the first recent demonstration of such methods was restricted to small spin systems, we present efficient implementations using analytical gradients for the optimization with respect to the mean-field reference and the LAST parameters, thereby enabling the treatment of larger clusters, including systems with local spins s > 1 2 .
The Jordan-Wigner transformation permits one to convert spin 1/2 operators into spinless fermion ones, or vice versa. In some cases, it transforms an interacting spin Hamiltonian into a noninteracting fermionic one, which is exactly solved at the mean-field level. Even when the resulting fermionic Hamiltonian is interacting, its mean-field solution can provide surprisingly accurate energies and correlation functions. Jordan-Wigner is, however, only one possible means of interconverting spin and fermionic degrees of freedom. Here, we apply several such techniques to the XXZ and J1-J2 Heisenberg models, as well as to the pairing or reduced Bardeen-Cooper-Schrieffer Hamiltonian, with the aim of discovering which of these mappings is most useful in applying fermionic mean-field theory to the study of spin Hamiltonians.
The Jordan–Wigner transformation establishes a duality between su(2) and fermionic algebras. We present qualitative arguments and numerical evidence that when mapping spins to fermions, the transformation makes strong correlation weaker, as demonstrated by the Hartree–Fock approximation to the transformed Hamiltonian. This result can be rationalized in terms of rank reduction of spin shift terms when transformed to fermions. Conversely, the mapping of fermions to qubits makes strong correlation stronger, complicating its solution when one uses qubit-based correlators. The presence of string operators poses challenges to the implementation of quantum chemistry methods on classical computers, but these can be dealt with using established techniques of low computational cost. Our proof of principle results for XXZ and J1-J2 Heisenberg (in 1D and 2D) indicates that the JW transformed fermionic Hamiltonian has reduced complexity in key regions of their phase diagrams and provides a better starting point for addressing challenging spin problems.
We revisit the Jordan–Wigner transformation, showing that—rather than a non-local isomorphism between different fermionic and spin Hamiltonian operators—it can be viewed in terms of local identities relating different realizations of projection operators. The construction works for arbitrary dimension of the ambient lattice, as well as of the on-site vector space, generalizing Jordan–Wigner's result. It provides a direct mapping of local quantum spin problems into local fermionic problems (and vice versa), under the (rather physical) requirement that the latter are described by Hamiltonians which are even products of fermionic operators. As an application, we specialize to mappings between constrained-fermion models and spin-1 models on chains, obtaining in particular some new integrable spin Hamiltonian, and the corresponding ground-state energies.
We revisit the Jordan–Wigner transformation, showing that—rather than a non-local isomorphism between different fermionic and spin Hamiltonian operators—it can be viewed in terms of local identities relating different realizations of projection operators. The construction works for arbitrary dimension of the ambient lattice, as well as of the on-site vector space, generalizing Jordan–Wigner's result. It provides a direct mapping of local quantum spin problems into local fermionic problems (and vice versa), under the (rather physical) requirement that the latter are described by Hamiltonians which are even products of fermionic operators. As an application, we specialize to mappings between constrained-fermion models and spin-1 models on chains, obtaining in particular some new integrable spin Hamiltonian, and the corresponding ground-state energies.
Mapping spins to fermions via the Jordan-Wigner (JW) transformation can render mean-field (Hartree-Fock, HF) descriptions effective for strongly correlated spin systems. As established in recent work, the application of such approaches is not limited by the nonlocal structure of JW strings or by site ordering, because string operators can be absorbed into Thouless rotations of a Slater determinant, and the variational optimization of a unitary Lie-Algebraic similarity transformation removes any ordering dependence. Leveraging these ideas, we develop a self-consistent field (SCF) scheme that expresses the mean-field energy as a functional of the single-particle density matrix, providing an alternative to gradient-based optimization of Thouless parameters. We derive the analytic orbital Hessian to diagnose HF stability and compute ground-state correlation energy through the random-phase approximation (RPA). Benchmark results for the XXZ and J1-J2 model on one- and two-dimensional lattices demonstrate that RPA significantly improves mean-field accuracy.