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arXiv:2403.08922

Multi-Product Hamiltonian Simulation with Explicit Commutator Scaling

Junaid Aftab, Dong An, Konstantina Trivisa

Published Mar 13, 2024• 1 citation
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Abstract

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.

DOI
10.48550/arxiv.2403.08922

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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.
The Linear Combination of Hamiltonian Simulation (LCHS) framework simulates dissipative linear dynamics by representing time evolution as an integral over unitary operators, which is discretized by quadrature and implemented via Hamiltonian simulation. While existing analyses achieve near-optimal scaling in time and precision using norm-based quantities of the dissipative generator, we show that implementing the Hamiltonian simulation steps with Multi-Product Formulas (MPFs) yields commutator-sensitive error and complexity bounds. We demonstrate that the quadrature rule affects not only discretization error but also commutator structure and query complexity. This dependence is quantified through post-quadrature analysis for abstract MPF error profiles and for general time-independent and local Hamiltonians using known commutator-sensitive MPF error estimates. We compare uniform trapezoidal and free-scale sinh--sinh quadrature, showing improved quadrature-cardinality scaling for the latter, and illustrate the framework with applications to fractional diffusion, advection--diffusion, and open quantum systems.
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.
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
Product formulas are among the most practical approaches to Hamiltonian simulation, requiring no ancillary qubits and exhibiting error bounds governed by nested commutators rather than only by Hamiltonian norms. Their circuit size, however, scales polynomially with the inverse precision. We develop a high-order nested-commutator compensation (HNCC) algorithm that preserves the main advantages of product formulas while achieving polylogarithmic precision dependence in the circuit size and the standard O(ε−2)\mathcal{O}(\varepsilon^{-2})O(ε−2) sampling cost. HNCC uses a truncated Baker--Campbell--Hausdorff expansion to represent high-order Trotter errors by products of nested commutators and compensates these errors at the channel level through randomly sampled Pauli-rotation channels, avoiding Hadamard tests and ancillary qubits. For a fixed KKK-th order product formula applied to a kkk-local Hamiltonian on NNN qubits with ΓΓΓ Pauli terms and local interaction strength g0g_0g0​, HNCC estimates tr⁡[Oe−itHρeitH]\operatorname{tr}[Oe^{-i tH}ρe^{i tH}]tr[Oe−itHρeitH] to additive precision ε∥O∥\varepsilon\|O\|ε∥O∥ using O(ε−2)\mathcal{O}(\varepsilon^{-2})O(ε−2) repetitions. Its maximum gate count per circuit is O(kN12K+1Γ1−12K+1max⁡{Γ,Nlog⁡(1/ε)}12K+1(kg0tlog⁡(1/ε))1+12K+1)\mathcal{O}\bigl( kN^{\frac{1}{2K+1}} Γ^{1-\frac{1}{2K+1}} \max\{Γ,N\log(1/\varepsilon)\}^{\frac{1}{2K+1}} (kg_0t\log(1/\varepsilon))^{1+\frac{1}{2K+1}} \bigr)O(kN2K+11​Γ1−2K+11​max{Γ,Nlog(1/ε)}2K+11​(kg0​tlog(1/ε))1+2K+11​). Finite-size resource estimates for the periodic Heisenberg chain indicate that HNCC has the lowest estimated TTT-gate count per circuit among the product-formula-based methods considered.
Product-formula (PF) based quantum simulation is a promising approach for simulating quantum systems on near-term quantum computers. Achieving a desired simulation precision typically requires a polynomially increasing number of Trotter steps, which remains challenging due to the limited performance of current quantum hardware. To alleviate this issue, post-processing techniques such as the multi-product formula (MPF) have been introduced to suppress algorithmic errors within restricted hardware resources. In this work, we propose a dual-channel multi-product formula that achieves a two-fold improvement in Trotter error scaling. As a result, our method enables the target simulation precision to be reached with approximately half the circuit depth compared to conventional MPF schemes. Importantly, the reduced circuit depth directly translates into lower physical error mitigation overhead when implemented on real quantum hardware. We demonstrate that, for a fixed CNOT count as a measure of quantum circuit, our proposal yields significantly smaller algorithmic errors, while the sampling error remains essentially unchanged.