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arXiv:1907.11679

Well-conditioned multiproduct Hamiltonian simulation

Guang Hao Low, Vadym Kliuchnikov, Nathan Wiebe

Published Jul 26, 2019• 18 citations
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Abstract

Product formula approximations of the time-evolution operator on quantum computers are of great interest due to their simplicity, and good scaling with system size by exploiting commutativity between Hamiltonian terms. However, product formulas exhibit poor scaling with the time $t$ and error $ε$ of simulation as the gate cost of a single step scales exponentially with the order $m$ of accuracy. We introduce well-conditioned multiproduct formulas, which are a linear combination of product formulas, where a single step has polynomial cost $\mathcal{O}(m^2\log{(m)})$ and succeeds with probability $Ω(1/\operatorname{log}^2{(m)})$. Our multiproduct formulas imply a simple and generic simulation algorithm that simultaneously exploits commutativity in arbitrary systems and has a worst-case cost $\mathcal{O}(t\log^{2}{(t/ε)})$ which is optimal up to poly-logarithmic factors. In contrast, prior Trotter and post-Trotter Hamiltonian simulation algorithms realize only one of these two desirable features. A key technical result of independent interest is our solution to a conditioning problem in previous multiproduct formulas that amplified numerical errors by $e^{Ω(m)}$ in the classical setting, and led to a vanishing success probability $e^{-Ω(m)}$ in the quantum setting.

DOI
10.48550/arxiv.1907.11679

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The well-conditioned multi-product formula (MPF), proposed by Low-Kliuchnikov-Wiebe (2019), is a high-order, time-independent Hamiltonian simulation algorithm that implements a linear combination of low-order product formulas. Prior work established its well-conditioned algorithmic construction and near-optimal time and precision dependence, but did not simultaneously provide an explicit error bound in terms of nested commutators, which has left its practical advantage uncertain. In this work, we provide a rigorous complexity analysis of the well-conditioned MPF, explicitly establishing both commutator scaling and near-optimal dependence on time and precision through a rigorous Baker-Campbell-Hausdorff (BCH) and variation-of-parameters-based error analysis. Using our improved complexity estimates, we present several physically relevant applications where the second-order-based MPF asymptotically outperforms the second-order product formula in all three aspects of system size, time, and precision. We further demonstrate that, while MPF yields worse scalings than the best post-Trotter methods in most applications, there exist certain parameter regimes in the nonlocal fast-transform Bogoliubov-de Gennes model where MPF can outperform both leading post-Trotter methods and product formulas with fixed or adaptively optimized order.
A multi-product formula (MPF) is a promising approach for Hamiltonian simulation efficiently both in the system size N and the inverse allowable error 1 / ε by combining Trotterization and the linear combination of unitaries (LCU). It achieves poly-logarithmic cost in 1 / ε like LCU [G. H. Low, V. Kliuchnikov, N. Wiebe, (2019)]. The efficiency in N is expected to come from the commutator scaling in Trotterization, and this appears to be confirmed by the error bound of MPF expressed by nested commutators [J. Aftab, D. An, K. Trivisa, (2024)]. However, we point out that the efficiency of MPF in the system size N is not exactly resolved yet in that the present error bound expressed by nested commutators is incompatible with the size-efficient complexity reflecting the commutator scaling. The problem is that q -fold nested commutators with arbitrarily large q are involved in their requirement and error bound. The benefit of commutator scaling by locality is absent, and the cost efficient in N becomes prohibited in general. In this paper, we show an alternative commutator-scaling error of MPF and derive its size-efficient cost properly inheriting the advantage in Trotterization. The requirement and the error bound in our analysis, derived by techniques from the Floquet-Magnus expansion, have a certain truncation order in the nested commutators and can fully exploit the locality. We prove that Hamiltonian simulation by MPF certainly achieves the cost whose system-size dependence is as large as Trotterization while keeping the p o l y l o g ( 1 / ε ) -scaling like the LCU. Our results will provide improved or accurate error and cost also for various algorithms using interpolation or extrapolation of Trotterization.
Product formula (PF), which approximates the time evolution under a many-body Hamiltonian by the product of local time-evolution operators, is one of the central approaches for simulating quantum dynamics by quantum computers. It has been of great interest whether the errors of PFs can be expressed by commutators among local terms, since it brings the substantial suppression of the computational cost in the system size reflecting the locality of Hamiltonians. Although recent studies have revealed such error bounds for generic time-independent systems, it remains to be a difficult problem for time-dependent Hamiltonians except for low-order PFs. In this paper, we derive an error bound of generic PFs for smooth time-dependent Hamiltonians, which is expressed explicitly by nested commutators and their time derivatives. It indicates the substantial error suppression in the system size for generic local Hamiltonians, thereby giving a much better estimate of gate counts. Our derivation employs Floquet theory originally developed for time-periodic systems, with which we analyze the time-dependent PF errors by mapping them to those for time-independent PFs defined on an infinite-dimensional space. This approach is also applicable to a family of time-dependent PFs, such as the one for non-unitary dynamics. In particular, we clarify the error bound of a time-dependent multi-product formula, with which we can achieve exponentially better scaling with respect to the target accuracy than the PF. Our results will shed light on applications of near-term and future quantum computers, ranging from quantum simulation of nonequilibrium materials to faster algorithms exploiting time-dependent Hamiltonians such as adiabatic state preparation.
Multi-product formulas (MPFs) are linear combinations of Trotter circuits offering high-quality simulation of Hamiltonian time evolution with fewer Trotter steps. Here we report two contributions aimed at making multi-product formulas more viable for near-term quantum simulations. First, we extend the theory of Trotter error with commutator scaling developed by Childs [A. M. Childs , ] to multi-product formulas. Our result implies that multi-product formulas can achieve a quadratic reduction of Trotter error in 1-norm (nuclear norm) on arbitrary time intervals compared with the regular product formulas without increasing the required circuit depth or qubit connectivity. The number of circuit repetitions grows only by a constant factor. Second, we introduce dynamic multi-product formulas with time-dependent coefficients chosen to minimize a certain efficiently computable proxy for the Trotter error. We use a minimax estimation method to make dynamic multi-product formulas robust to uncertainty from algorithmic errors, sampling, and hardware noise. We call this method the minimax MPF and we provide a rigorous bound on its error. Published by the American Physical Society 2024
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.
In this work we propose an approach for implementing time-evolution of a quantum system using product formulas. The quantum algorithms we develop have provably better scaling (in terms of gate complexity and circuit depth) than a naive application of well-known Trotter formulas, for systems where the evolution is determined by a Hamiltonian with different energy scales (i.e., one part is "large" and another part is "small"). Our algorithms generate a decomposition of the evolution operator into a product of simple unitaries that are directly implementable on a quantum computer. Although the theoretical scaling is suboptimal compared with state-of-the-art algorithms (e.g., quantum signal processing), the performance of the algorithms we propose is highly competitive in practice. We illustrate this via extensive numerical simulations for several models. For instance, in the strong-field regime of the 1D transverse-field Ising model, our algorithms achieve an improvement of one order of magnitude in both the system size and evolution time that can be simulated with a fixed budget of 1000 arbitrary 2-qubit gates, compared with standard Trotter formulas.