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arXiv:2102.12655

Spectral Analysis of Product Formulas for Quantum Simulation

Changhao Yi, Elizabeth Crosson

Published Feb 25, 2021• 3 citations
arXivHTMLPDF

Abstract

We consider Hamiltonian simulation using the first order Lie-Trotter product formula under the assumption that the initial state has a high overlap with an energy eigenstate, or a collection of eigenstates in a narrow energy band. This assumption is motivated by quantum phase estimation (QPE) and digital adiabatic simulation (DAS). Treating the effective Hamiltonian that generates the Trotterized time evolution using rigorous perturbative methods, we show that the Trotter step size needed to estimate an energy eigenvalue within precision $ε$ using QPE can be improved in scaling from $ε$ to $ε^{1/2}$ for a large class of systems (including any Hamiltonian which can be decomposed as a sum of local terms or commuting layers that each have real-valued matrix elements). For DAS we improve the asymptotic scaling of the Trotter error with the total number of gates $M$ from $\mathcal{O}(M^{-1})$ to $\mathcal{O}(M^{-2})$, and for any fixed circuit depth we calculate an approximately optimal step size that balances the error contributions from Trotterization and the adiabatic approximation. These results partially generalize to diabatic processes, which remain in a narrow energy band separated from the rest of the spectrum by a gap, thereby contributing to the explanation of the observed similarities between the quantum approximate optimization algorithm and diabatic quantum annealing at small system sizes. Our analysis depends on the perturbation of eigenvectors as well as eigenvalues, and on quantifying the error using state fidelity (instead of the matrix norm of the difference of unitaries which is sensitive to an overall global phase).

DOI
10.48550/arxiv.2102.12655

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We consider Hamiltonian simulation using the first order Lie-Trotter product formula under the assumption that the initial state has a high overlap with an energy eigenstate, or a collection of eigenstates in a narrow energy band. This assumption is motivated by quantum phase estimation (QPE) and digital adiabatic simulation (DAS). Treating the effective Hamiltonian that generates the Trotterized time evolution using rigorous perturbative methods, we show that the Trotter step size needed to estimate an energy eigenvalue within precision εεε using QPE can be improved in scaling from εεε to ε1/2ε^{1/2}ε1/2 for a large class of systems (including any Hamiltonian which can be decomposed as a sum of local terms or commuting layers that each have real-valued matrix elements). For DAS we improve the asymptotic scaling of the Trotter error with the total number of gates MMM from O(M−1)\mathcal{O}(M^{-1})O(M−1) to O(M−2)\mathcal{O}(M^{-2})O(M−2), and for any fixed circuit depth we calculate an approximately optimal step size that balances the error contributions from Trotterization and the adiabatic approximation. These results partially generalize to diabatic processes, which remain in a narrow energy band separated from the rest of the spectrum by a gap, thereby contributing to the explanation of the observed similarities between the quantum approximate optimization algorithm and diabatic quantum annealing at small system sizes. Our analysis depends on the perturbation of eigenvectors as well as eigenvalues, and on quantifying the error using state fidelity (instead of the matrix norm of the difference of unitaries which is sensitive to an overall global phase).
Abstract We consider the time-independent Hamiltonian simulation using the first order Lie–Trotter–Suzuki product formula under the assumption that the initial state is supported on a low-dimension subspace. By comparing the spectral decomposition of the original Hamiltonian and the effective Hamiltonian, we obtain better upper bounds for various conditions. Especially, we show that the Trotter step size needed to estimate an energy eigenvalue within precision ϵ using quantum phase estimation can be improved in scaling from ϵ to ϵ 1/2 for a large class of systems. Our results also depend on the gap condition of the simulated Hamiltonian.
The simulation of adiabatic evolution has deep connections with adiabatic quantum computation, the quantum approximate optimization algorithm, and adiabatic state preparation. Here we address the error analysis problem in quantum simulation of adiabatic process using Trotter formulas. We show that with additional conditions, the circuit depth can be linear in simulation time TTT. The improvement comes from the observation that the fidelity error here can't be estimated by the norm distance between evolution operators. This phenomenon is termed the robustness of discretization in digital adiabatic simulation. It can be explained in three steps, from analytical and numerical evidence: (1) The fidelity error should be estimated by applying adiabatic theorem on the effective Hamiltonian instead. (2) Because of the specialty of Riemann-Lebesgue lemma, most adiabatic process is naturally robust against discretization. (3) As the Trotter step gets larger, the spectral gap of effective Hamiltonian tends to close, which results in the failure of digital adiabatic simulation.
We numerically implement full quantum circuits of optimal tapered Quantum Phase Estimation (in the form of an implementable approximate bandwidth-limited DPSS taper) for the purpose of minimum eigenvalue computation, where the Hamiltonian time-evolution unitary is implemented using standard Trotterization, and the taper state is constructed using an optimized bandwidth-limited taper. We illustrate, on representative quantum Hamiltonians, with tractable exact classical numerical quantum circuit simulations, how tapered QPE performs with respect to optimal phase sampling rate, absolute error, Shannon entropy of the optimal phase distribution, when the tQPE algorithm parameters are changed. Those algorithm parameters are Trotter error, finite sampling, imperfect initial states, total evolution time, and digitization error (number of phase qubits). The reported numerical experiments include up to ℓ=10\ell=10ℓ=10 phase qubits of precision with m=3m=3m=3 additional phase-register error suppression qubits, on a 444-qubit Heisenberg quantum magnet model Hamiltonian, using up to 12th-order Trotterization. We numerically show i) the steady-state optimal phase sampling rate is determined by the initial state overlap with the ground-state, ii) with respect to phase sampling probability, or overall eigenvalue sampling error rate, there is no strong evolution time dependence for tQPE unless there is high Trotter error, iii) the approximated time-evolution unitaries in tQPE, like in standard QPE, can result in substantial ringing, which leads to non-physical eigenvalue estimates.
The simulation of adiabatic evolution has deep connections with Adiabatic Quantum Computation, the Quantum Approximate Optimization Algorithm and adiabatic state preparation. Here we address the error analysis problem in quantum simulation of adiabatic process using Trotter formulas. We show that with additional conditions, the circuit depth can be linear in simulation time TTT. The improvement comes from the observation that the fidelity error here can't be estimated by the norm distance between evolution operators. This phenomenon is termed as the robustness of discretization in digital adiabatic simulation. It can be explained in three steps, from analytical and numerical evidence: 1. the fidelity error should be estimated by applying adiabatic theorem on the effective Hamiltonian instead. 2. because of the specialty of Riemann-Lebesgue lemma, most adiabatic process is naturally robust against discretization. 3. as the Trotter step gets larger, the spectral gap of effective Hamiltonian tends to close, which results in the failure of digital adiabatic simulation.
Trotter product formulas are a leading approach for Hamiltonian simulation on quantum computers, yet their practical performance has remained difficult to assess due to the challenge of accurately estimating the Trotter error. In this work, we develop new theoretical results, algorithms, and software tools that advance the state-of-the-art in Trotter error estimation by orders of magnitude in both scale and accuracy. On the theoretical side, we prove that in the asymptotic limit the error of a product formula depends on the diagonal elements of the Baker-Campbell-Hausdorff (BCH) error operator in the eigenbasis of the Hamiltonian, rather than its full spectral norm -- yielding an improved scaling for Hamiltonian simulation using product formulas. On the algorithmic side, we introduce a compact representation of the BCH expansion that reduces the number of commutators from O(n3)\mathcal{O}(n^3)O(n3) to O(n)\mathcal{O}(n)O(n) for second-order, and from O(n5)\mathcal{O}(n^5)O(n5) to O(n2)\mathcal{O}(n^2)O(n2) for fourth-order formulas on nnn fragments, complemented by an importance sampling scheme to further reduce the computational cost. We provide implementations of these techniques in software and demonstrate their power on two applications: (i) X-ray absorption spectroscopy of an electronic Hamiltonian (Li4_44​Mn2_22​O) at up to 56 qubits using tensor networks; and (ii) vibronic dynamics of naphthalene at over 100 qubits using ML-MCTDH, where we find that naive analytical bounds overestimate the required number of Trotter steps by nearly five orders of magnitude. Our framework enables, for the first time, the accurate estimation of Trotter error at practically relevant system sizes, providing a foundation for fair algorithmic comparisons and rational design of product formulas.
Adiabatic quantum computing is a general framework for preparing eigenstates of Hamiltonians on quantum devices. However, its digital implementation requires an efficient Hamiltonian simulation subroutine, which may introduce extra computational overhead or complicated quantum control logic. In this work, we show that the time-step sizes in time discretization can be much larger than expected, and the overall complexity is greatly reduced. Remarkably, regardless of the general convergence order of the numerical method, we can choose a uniform time-step size independent of tolerated error and evolution time for sufficiently accurate simulation. Furthermore, with the boundary cancellation condition where the continuous diabatic errors are exponentially suppressed, we provide strong evidence for a superpolynomial convergence of first-order Trotter with uniform time-step size. We apply our analysis to the example of adiabatic unstructured search and show several preferable features of the Trotterized adiabatic approach: It can match the Grover lower bound, it does not require knowledge of the number of marked states, and its performance can be asymptotically comparable with that of the quantum approximate optimization algorithm.