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arXiv:2212.00846

Resource-frugal Hamiltonian eigenstate preparation via repeated quantum phase estimation measurements

Richard J. Meister, Simon C. Benjamin

Published Dec 1, 2022• 2 citations
arXivHTMLPDF

Abstract

The preparation of Hamiltonian eigenstates is essential for many applications in quantum computing; the efficiency with which this can be done is of key interest. A canonical approach exploits the quantum phase estimation (QPE) algorithm. We adopt ideas from variants of this method to implement a resource-frugal iterative scheme, and provide analytic bounds on the complexity (simulation time cost) for various cases of available information and tools. We propose and characterise an extension involving a modification of the target Hamiltonian to increase overall efficiency. The presented methods and bounds are then demonstrated by preparing the ground state of the Hamiltonians of LiH and H$_2$ in second quantisation; we report the performance of both ideal and noisy implementations using simulated quantum computers. Convergence is generally achieved much faster than the bounds suggest, while the qualitative features are validated.

DOI
10.48550/arxiv.2212.00846

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The preparation of Hamiltonian eigenstates is essential for many applications in quantum computing; the efficiency with which this can be done is of key interest. A canonical approach exploits the quantum phase estimation (QPE) algorithm. We adopt ideas from variants of this method to implement a resource-frugal iterative scheme, and provide analytic bounds on the complexity (simulation time cost) for various cases of available information and tools. We propose and characterise an extension involving a modification of the target Hamiltonian to increase overall efficiency. The presented methods and bounds are then demonstrated by preparing the ground state of the Hamiltonians of LiH and H2_22​ in second quantisation; we report the performance of both ideal and noisy implementations using simulated quantum computers. Convergence is generally achieved much faster than the bounds suggest, while the qualitative features are validated.
Quantum phase estimation (QPE) is a crucial subroutine in many quantum algorithms. It is used to estimate the eigenvalues of a unitary operator acting on a target quantum system. Conventional QPE is often expensive to implement because it requires a large number of ancilla qubits and the ability to perform quantum Fourier transform. Recent developments in iterative QPE reduce the implementation cost by repetitive uses of a single ancilla and classical postprocessing. However, both conventional and iterative schemes often require preparation of the target system in an eigenstate of the unitary operator, while it remains ambiguous to achieve QPE of multiple eigenvalues with no need of initial-state preparation. Here we clarify this issue by developing a theoretical framework based on sequential quantum channels for iterative QPE. We find that QPE of multiple eigenvalues can be efficiently realized for arbitrary initial target system state by actively utilizing the measurement backaction of iterative QPE on the target system with a long coherence time. Specifically, we investigate two iterative QPE schemes based on sequential Ramsey interferometry measurements (RIMs) of an ancilla qubit: (a) the repetitive scheme, which conducts repetitive RIMs to achieve the standard quantum limit in estimating the eigenvalues; (b) the adaptive scheme, which adjusts the parameters of each RIM based on prior measurement outcomes to attain the Heisenberg limit. In both schemes, sequential ancilla measurements generate sequential quantum channels on the target system, gradually steering it to the eigenstates of the estimated unitary operator, while the measurement statistics of the ancilla can reveal the embedded information about its eigenvalues with proper postprocessing. We demonstrate the analysis by simulating a central spin model and evaluate the performance and noise resilience of both schemes.
Abstract In this chapter, we present quantum algorithms to approximate Hamiltonian eigenstates. We start discussing the quantum phase estimation algorithms, an important subroutine that allows us to approximate eigenpairs of a Hamiltonian operator given an initial guess and a quantum circuit implementing the time evolution operator. We then present the adiabatic state preparation, a technique to transform the ground state of a Hamiltonian into the ground state of another Hamiltonian. We describe two important heuristic methods, the quantum approximate optimization algorithm, and the variational quantum eigensolver. The second part of the chapter discusses concrete applications in the field of quantum chemistry. After introducing the Born-Oppenheimer Hamiltonian in second quantization and the Hartree-Fock method, we illustrate how a chemical problem can be mapped onto a quantum computer. We conclude the chapter with the simulation of the hydrogen molecule in a minimal basis with the iterative phase estimation algorithm.
We present a hardware demonstration and resource analysis of split-evolution quantum phase estimation (SE-QPE) on a Quantinuum System Model H2 quantum computer. SE-QPE is a modification to canonical QPE for particle-conserving Hamiltonians in which controlled time evolution is replaced by CSWAP-based interference between a target register and a reference register. For factorizations of time evolution with a shared eigenbasis, SE-QPE preserves the phase-register outcome distribution of canonical QPE and, unlike with compute--uncompute substitutions, it remains compatible with non-exact eigenstates. The substitution removes controlled-simulation overhead and enables parallel evolution on two registers, reducing the depth of each phase-kickback block. Resource analysis for Trotterized double-factorized chemistry Hamiltonians shows that the substitution becomes increasingly favorable at higher phase powers and combining QPE and SE-QPE implementations can be a useful option. Over a range of FeMoco active spaces, SE-QPE reduces time evolution resources, with asymptotic reductions of about 33% in CX count, 25% in TTT count, and an asymptotic depth ratio of 3/N3/N3/N for CX layers. On Quantinuum H2-2, a four-qubit model ethylene demonstration with explicit inverse QFT and repeated phase-kickback steps up to 8 phase bits yields distinct energies and shows the auxiliary registers provide useful error detection filters.
Background Quantum phase estimation (QPE) is a foundational subroutine in quantum algorithms that ranges from Shor’s factoring scheme to variational quantum eigensolvers and quantum metrology protocols. Classical post-processing replacements for the inverse quantum Fourier transform (iQFT) —specifically Kitaev-style iterative estimation and Bayesian update schemes—substantially reduce circuit depth, making them practical for noisy intermediate-scale quantum (NISQ) hardware. Despite this promise, the statistical performance of these methods under the conditions that actually arise in practice—non-eigenstate inputs characterised by eigenstate overlap p ≡ O = | ψ | ϕ | 2 < 1 and mixed-state purity γ ≡ P = Tr ( ρ 2 ) < 1 —remains uncharacterised in the literature. Methods We develop a rigorous information-theoretic framework for Bayesian QPE (BQPE) beyond the eigenstate assumption. Starting from the binary measurement likelihood attenuated by the joint factor O P , we derive exact classical Fisher information expressions and apply the Cramér–Rao inequality to obtain tight variance lower bounds. We then construct an adaptive measurement protocol based on von Mises posterior updates, prove its asymptotic efficiency in the frequentist sense, and establish matching upper and lower bounds on sample complexity. All theoretical results are validated against 2,000 -trial Monte Carlo simulations and cross-checked against published nitrogen-vacancy (NV) centre and photonic experimental data. Results We prove that the fundamental variance floor for any unbiased frequentist estimator is ( 1 − p γ ) / ( N p γ n ̄ 2 ) 1 / ( N ( p γ ) 2 n ̄ 2 ) , where N
Abstract Modeling low energy eigenstates of fermionic systems can provide insight into chemical reactions and material properties and is one of the most anticipated applications of quantum computing. We present three techniques for reducing the cost of preparing fermionic Hamiltonian eigenstates using phase estimation. First, we report a polylogarithmic-depth quantum algorithm for antisymmetrizing the initial states required for simulation of fermions in first quantization. This is an exponential improvement over the previous state-of-the-art. Next, we show how to reduce the overhead due to repeated state preparation in phase estimation when the goal is to prepare the ground state to high precision and one has knowledge of an upper bound on the ground state energy that is less than the excited state energy (often the case in quantum chemistry). Finally, we explain how one can perform the time evolution necessary for the phase estimation based preparation of Hamiltonian eigenstates with exactly zero error by using the recently introduced qubitization procedure.
Quantum Phase Estimation (QPE) is the quantum algorithmic workhorse for computing ground state energies of quantum Hamiltonians with quantum computers. Ground state energy calculation of physical systems is perhaps the most promising use case for quantum computing in terms of scientific and commercial value with a plausible path to outperformance of classical alternatives. This path, however, hinges on the availability of initial states for QPE with significant overlap with the true ground state. Using extensive (classical) numerical computations, we study whether the NISQ-era algorithm VQE (Variational Quantum Eigensolver) could be used to efficiently prepare high-overlap states of disordered fully-connected anisotropic Heisenberg spin glass quantum Hamiltonians with up to 151515 qubits. We find that (i) -- consistent with widely held, but rarely numerically illustrated beliefs -- VQE is generally unable to efficiently converge to the ground state for our Hamiltonians, which is a well-known issue with VQE due to a variety of factors including vanishing gradients and local minima; (ii) low energy states do not necessarily have large ground-state overlap, but there is typically a correlation between the two measures; (iii) adding more than three layers to the VQE ansatz neither improves overlap nor the energies found; and (iv) the best-found overlap scaling as a function of the Hamiltonian system size is not strongly exponentially decreasing, suggesting potential for VQE to be a heuristic state preparation algorithm for QPE.