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arXiv:2412.07578

Ternary tree transformations are equivalent to linear encodings of the Fock basis

Mitchell Chiew, Brent Harrison, Sergii Strelchuk

Published Dec 10, 2024• 1 citation
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Abstract

We consider two approaches to designing fermion-qubit mappings: (1) ternary tree transformations, which use Pauli representations of the Majorana operators that correspond to root-to-leaf paths of a tree graph and (2) linear encodings of the Fock basis, such as the Jordan-Wigner and Bravyi-Kitaev transformations, which store linear binary transformations of the fermionic occupation number vectors in the computational basis of qubits. These approaches have emerged as distinct concepts, with little notational consistency between them. In this paper we propose a universal description of fermion-qubit mappings, which reveals the relationship between ternary tree transformations and linear encodings. Using our notation, we show that every product-preserving ternary tree transformation is equivalent to a linear encoding of the Fock basis.

DOI
10.48550/arxiv.2412.07578

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We consider two approaches to designing fermion-qubit mappings: (1) ternary tree transformations, which use Pauli representations of the Majorana operators that correspond to root-to-leaf paths of a tree graph and (2) linear encodings of the Fock basis, such as the Jordan-Wigner and Bravyi-Kitaev transformations, which store linear binary transformations of the fermionic occupation number vectors in the computational basis of qubits. These approaches have emerged as distinct concepts, with little notational consistency between them. In this paper we propose a universal description of fermion-qubit mappings, which reveals the relationship between ternary tree transformations and linear encodings. Using our notation, we show that every product-preserving ternary tree transformation is equivalent to a linear encoding of the Fock basis.
Mapping fermionic systems to qubits on a quantum computer is often the first step for algorithms in quantum chemistry and condensed matter physics. However, it is difficult to reconcile the many different approaches that have been proposed, such as those based on binary matrices, ternary trees, and stabilizer codes. This challenge is further exacerbated by the many ways to describe them -- transformation of Majorana operators, action on Fock states, encoder circuits, and stabilizers of local encodings -- making it challenging to know when the mappings are equivalent. In this work, we present a graphical framework for fermion-to-qubit mappings that streamlines and unifies various representations through the ZX-calculus. To start, we present the correspondence between linear encodings of the Fock basis and phase-free ZX-diagrams. The commutation rules of scalable ZX-calculus allows us to convert the fermionic operators to Pauli operators under any linear encoding. Next, we give a translation from ternary tree mappings to scalable ZX-diagrams, which not only directly represents the encoder map as a CNOT circuit, but also retains the same structure as the tree. Consequently, we graphically prove that ternary tree transformations are equivalent to linear encodings, a recent result by Chiew et al. The scalable ZX representation moreover enables us to construct an algorithm to directly compute the binary matrix for any ternary tree mapping. Lastly, we present the graphical representation of local fermion-to-qubit encodings. Its encoder ZX-diagram has the same connectivity as the interaction graph of the fermionic Hamiltonian and also allows us to easily identify stabilizers of the encoding.
In order to simulate a system of fermions on a quantum computer, it is necessary to represent the fermionic states and operators on qubits. This can be accomplished in multiple ways, including the well-known Jordan-Wigner transform, as well as the parity, Bravyi-Kitaev, and ternary tree encodings. Notably, the Bravyi-Kitaev encoding can be described in terms of a classical data structure, the Fenwick tree. Here we establish a correspondence between a class of classical data structures similar to the Fenwick tree, and a class of one-to-one fermion-to-qubit transforms. We present a novel fermion-to-qubit encoding based on the recently discovered "Sierpinski tree" data structure, which matches the operator locality of the ternary tree encoding, and has the additional benefit of encoding the fermionic states as computational basis states. This is analogous to the formulation of the Bravyi-Kitaev encoding in terms of the Fenwick tree.
Simulation of fermionic Hamiltonians with gate-based quantum computers requires the selection of an encoding from fermionic operators to quantum gates, the most widely used being the Jordan-Wigner transform. Many alternative encodings exist, with quantum circuits and simulation results being sensitive to choice of encoding, device connectivity and Hamiltonian characteristics. Non-stochastic optimisation of the ternary tree class of encodings to date has targeted either the device or Hamiltonian. We develop a deterministic method which optimises ternary tree encodings without changing the underlying tree structure. This enables reduction in Pauli-weight without ancillae or additional swap-gate overhead. We demonstrate this method for a variety of encodings, including those which are derived from the qubit connectivity graph of a quantum computer. Numerical results for a suite of standard encoding methods applied to water in the STO-3G basis indicate that our method reduces qDRIFT circuit depths on average by 24.7% and 26.5% for untranspiled and transpiled circuits respectively.
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Fermion-to-qubit mappings are used to represent fermionic modes on quantum computers, an essential first step in many quantum algorithms for electronic structure calculations. In this work, we present a formalism to design flexible fermion-to-qubit mappings from ternary trees. We discuss in an intuitive manner the connection between the generating trees' structure and certain properties of the resulting mapping, such as Pauli weight and the delocalisation of mode occupation. Moreover, we introduce a recipe that guarantees Fock basis states are mapped to computational basis states in qubit space, a desirable property for many applications in quantum computing. Based on this formalism, we introduce the Bonsai algorithm, which takes as input the potentially limited topology of the qubit connectivity of a quantum device and returns a tailored fermion-to-qubit mapping that reduces the SWAP overhead with respect to other paradigmatic mappings. We illustrate the algorithm by producing mappings for the heavy-hexagon topology widely used in IBM quantum computers. The resulting mappings have a favourable Pauli weight scaling O(N)\mathcal{O}(\sqrt{N})O(N​) on this connectivity, while ensuring that no SWAP gates are necessary for single excitation operations.