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arXiv:2211.04501

Reducing the qubit requirement of Jordan-Wigner encodings of $N$-mode, $K$-fermion systems from $N$ to $\lceil \log_2 {N \choose K} \rceil$

Brent Harrison, Dylan Nelson, Daniel Adamiak, James Daniel Whitfield

Published Nov 8, 2022• 3 citations
arXivHTMLPDF

Abstract

To simulate a fermionic system on a quantum computer, it is necessary to encode the state of the fermions onto qubits. Fermion-to-qubit mappings such as the Jordan-Wigner and Bravyi-Kitaev transformations do this using $N$ qubits to represent systems of $N$ fermionic modes. In this work, we demonstrate that for particle number conserving systems of $K$ fermions and $N$ modes, the qubit requirement can be reduced to the information theoretic minimum of $\lceil \log_2 {N \choose K} \rceil$. This will improve the feasibility of simulation of molecules and many-body systems on near-term quantum computers with limited qubit number.

DOI
10.48550/arxiv.2211.04501

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Simulating fermionic systems on a quantum computer requires representing fermionic states using qubits. The complexity of many simulation algorithms depends on the complexity of implementing rotations generated by fermionic creation-annihilation operators, and the space depends on the number of qubits used. While standard fermion encodings like Jordan-Wigner are space optimal for arbitrary fermionic systems, physical symmetries like particle conservation can reduce the number of physical configurations, allowing improved space complexity. Such space saving is only feasible if the gate overhead is small, suggesting a (quantum) data structures problem, wherein one would like to minimize space used to represent a fermionic state, while still enabling efficient rotations. We define a structure which naturally captures mappings from fermions to systems of qubits. We then instantiate it in two ways, giving rise to two new second-quantized fermion encodings of F fermions in M modes. An information theoretic minimum of I: = ⌈log₂ binom(M,F)⌉ qubits is required for such systems, a bound we nearly match over the entire parameter regime. 1) Our first construction uses I + o(I) qubits when F = o(M), and allows rotations generated by creation-annihilation operators in O(I) gates and O(log M log log M) depth. 2) Our second construction uses I + O(1) qubits when F = Θ(M), and allows rotations generated by creation-annihilation operators in O(I³) gates. In relation to comparable prior work, the first represents a polynomial improvement in both space and gate complexity (against Kirby et al. 2022), and the second represents an exponential improvement in gate complexity at the cost of only a constant number of additional qubits (against Harrison et al. or Shee et al. 2022), in the described parameter regimes.
Quantum simulation is an important application of future quantum computers with applications in quantum chemistry, condensed matter, and beyond. Quantum simulation of fermionic systems presents a specific challenge. The Jordan-Wigner transformation allows for representation of a fermionic operator by O(n) qubit operations. Here, we develop an alternative method of simulating fermions with qubits, first proposed by Bravyi and Kitaev [Ann. Phys. 298, 210 (2002); e-print arXiv:quant-ph/0003137v2], that reduces the simulation cost to O(log n) qubit operations for one fermionic operation. We apply this new Bravyi-Kitaev transformation to the task of simulating quantum chemical Hamiltonians, and give a detailed example for the simplest possible case of molecular hydrogen in a minimal basis. We show that the quantum circuit for simulating a single Trotter time step of the Bravyi-Kitaev derived Hamiltonian for H(2) requires fewer gate applications than the equivalent circuit derived from the Jordan-Wigner transformation. Since the scaling of the Bravyi-Kitaev method is asymptotically better than the Jordan-Wigner method, this result for molecular hydrogen in a minimal basis demonstrates the superior efficiency of the Bravyi-Kitaev method for all quantum computations of electronic structure.
The ability to perform classically intractable electronic structure calculations is often cited as one of the principal applications of quantum computing. A great deal of theoretical algorithmic development has been performed in support of this goal. Most techniques require a scheme for mapping electronic states and operations to states of and operations upon qubits. The two most commonly used techniques for this are the Jordan-Wigner transformation and the Bravyi-Kitaev transformation. However, comparisons of these schemes have previously been limited to individual small molecules. In this paper, we discuss resource implications for the use of the Bravyi-Kitaev mapping scheme, specifically with regard to the number of quantum gates required for simulation. We consider both small systems, which may be simulatable on near-future quantum devices, and systems sufficiently large for classical simulation to be intractable. We use 86 molecular systems to demonstrate that the use of the Bravyi-Kitaev transformation is typically at least approximately as efficient as the canonical Jordan-Wigner transformation and results in substantially reduced gate count estimates when performing limited circuit optimizations.
Simulating fermionic lattice models with qubits requires mapping fermionic degrees of freedom to qubits. The simplest method for this task, the Jordan-Wigner transformation, yields strings of Pauli operators acting on an extensive number of qubits. This overhead can be a hindrance to implementation of qubit-based quantum simulators, especially in the analog context. Here we thus review and analyze alternative fermion-to-qubit mappings, including the two approaches by Bravyi and Kitaev and the auxiliary fermion transformation. The Bravyi-Kitaev transform is reformulated in terms of a classical data structure and generalized to achieve a further locality improvement for local fermionic models on a rectangular lattice. We conclude that the most compact encoding of the fermionic operators can be done using ancilla qubits with the auxiliary fermion scheme. Without introducing ancillas, a variant of the Bravyi-Kitaev transform provides the most compact fermion-to-qubit mapping for Hubbard-like models.
In our recent work, we examined various fermion-to-qubit mappings in the context of quantum simulation including the original Bravyi-Kitaev superfast encoding (OSE) as well as a generalized version (GSE). We return to OSE and compare it against the Jordan-Wigner (JW) transform for quantum chemistry considering the number of qubits required, the Pauli weight of terms in the transformed Hamiltonians, and the L1{L}_{1}L1​ norm of the Hamiltonian. We considered a test set of molecular systems known as the Atomization Energy 6 (AE6) as well as hydrogen lattices. Our results showed that the resource efficiency of OSE is strongly affected by the spatial locality of the underlying single-particle basis. We find that OSE is outperformed by JW when the orbitals in the underlying single-particle basis are highly overlapping, which limits its applicability to near-term quantum chemistry simulations utilizing standard basis sets. In contrast, when orbitals are overlapping with only few others, as is the case of hydrogen lattices with very tight orbitals, OSE fares comparatively better. Our results illustrate the importance of choosing the right combination of basis sets and fermion-to-qubit mapping to get the most out of a quantum device when simulating physical systems.