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arXiv:2606.30738

Practical Estimation of Trotter Error for Hamiltonian Simulation

William Maxwell, Pablo A. M. Casares, Robert A. Lang, Stepan Fomichev, Juan Miguel Arrazola, Soran Jahangiri, Ali Asadi, Luis Alfredo Nunez Meneses, Thomas Germain, Danial Motlagh

quant-phSubmitted Jun 29, 2026• Announced Jul 1, 2026• 0 citations
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Abstract

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 $\mathcal{O}(n^3)$ to $\mathcal{O}(n)$ for second-order, and from $\mathcal{O}(n^5)$ to $\mathcal{O}(n^2)$ for fourth-order formulas on $n$ 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 (Li$_4$Mn$_2$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.

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Product formulas are a basic tool for simulating quantum many-body dynamics, but a fundamental degree of freedom in their application---the ordering of Hamiltonian terms---has remained largely unexplored. Here we systematically study such ordering effects, quantifying their impact on simulation accuracy and exploiting them to design more accurate product-formula simulations. We develop an efficiently computable, ordering-sensitive bound on the finite-step-size Trotter error for geometrically local Hamiltonians for arbitrarily high-order product formulas. For translation-invariant one-dimensional chains, our bounds are close to exact second-, fourth-, and sixth-order Trotter errors in small-system tests, while on large-scale systems they improve on previous higher-order analytical bounds by orders of magnitude. We further use the local structure of the error bounds and estimates to optimize ordering efficiently, reducing the long-chain problem to a minimum-mean-weight-cycle problem on a weighted de Bruijn graph. For random translation-invariant chains, sequential (staircase-like) orderings consistently outperform standard brickwall circuits; when circuit depth is restricted, the optimizer instead favors wave-like parallel-sequential orderings, which preserve much of the accuracy advantage over brickwall circuits. These results establish ordering as a useful degree of freedom for both understanding and improving product-formula simulation.

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We establish tight connections between entanglement entropy and the approximation error in Trotter-Suzuki product formulas for Hamiltonian simulation. Product formulas remain the workhorse of quantum simulation on near-term devices, yet standard error analyses yield worst-case bounds that can vastly overestimate the resources required for structured problems. For systems governed by geometrically local Hamiltonians with maximum entanglement entropy $S_\text{max}$ across all bipartitions, we prove that the first-order Trotter error scales as $\mathcal{O}(t^2 S_\text{max} \operatorname{polylog}(n)/r)$ rather than the worst-case $\mathcal{O}(t^2 n/r)$, where $n$ is the system size and $r$ is the number of Trotter steps. This yields improvements of $\tildeΩ(n^2)$ for one-dimensional area-law systems and $\tildeΩ(n^{3/2})$ for two-dimensional systems. We extend these bounds to higher-order Suzuki formulas, where the improvement factor involves $2^{pS^*/2}$ for the $p$-th order formula. We further establish a separation result demonstrating that volume-law entangled systems fundamentally require $\tildeΩ(n)$ more Trotter steps than area-law systems to achieve the same precision. This separation is tight up to logarithmic factors. Our analysis combines Lieb-Robinson bounds for locality, tensor network representations for entanglement structure, and novel commutator-entropy inequalities that bound the expectation value of nested commutators by the Schmidt rank of the state. These results have immediate applications to quantum chemistry, condensed matter simulation, and resource estimation for fault-tolerant quantum computing.

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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 $\mathcal{O}(\varepsilon^{-2})$ 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 $K$-th order product formula applied to a $k$-local Hamiltonian on $N$ qubits with $Γ$ Pauli terms and local interaction strength $g_0$, HNCC estimates $\operatorname{tr}[Oe^{-i tH}ρe^{i tH}]$ to additive precision $\varepsilon\|O\|$ using $\mathcal{O}(\varepsilon^{-2})$ repetitions. Its maximum gate count per circuit is $\mathcal{O}\bigl( kN^{\frac{1}{2K+1}} Γ^{1-\frac{1}{2K+1}} \max\{Γ,N\log(1/\varepsilon)\}^{\frac{1}{2K+1}} (kg_0t\log(1/\varepsilon))^{1+\frac{1}{2K+1}} \bigr)$. Finite-size resource estimates for the periodic Heisenberg chain indicate that HNCC has the lowest estimated $T$-gate count per circuit among the product-formula-based methods considered.

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Trotter product formulas are a fundamental class of methods for Hamiltonian simulation, particularly attractive due to their low qubit requirements. However, they are often overlooked for use with fault-tolerant quantum algorithms, because of their perceived higher gate counts and the difficulty of estimating Trotter error. Here, we introduce Symmetry-Protected Randomized near-Integrable Trotter (SPRINT) formulas, a framework for building optimized product formulas for electronic structure Hamiltonians widely used in quantum chemistry. SPRINT integrates a generalization of classical near-integrability, randomization, symmetry protection, use of QROM, and other techniques into a thoroughly optimized methodology for Hamiltonian simulation. When applied to concrete simulation tasks, we find SPRINT leads to substantial reduction in gate count compared to previous approaches. Alongside SPRINT, we introduce and analyze a Generalized Rank Decomposition (GRADE) of electronic Hamiltonians that generalizes previous factorization methods. We apply these techniques to the task of simulating the X-ray absorption spectrum of Li$_4$Mn$_2$O, a candidate battery cathode material, leveraging recent advances in tight Trotter error estimation to carefully identify the best version of SPRINT for this problem. Using a Trotter error estimation tool developed in the PennyLane software platform, we show that SPRINT reduces the Toffoli gate cost by a factor of $4.5$ relative to the previous state of the art for this problem, with a gate cost only $\times 2.5$ higher than qubitization, while requiring a dramatic $\times 5.5$ fewer logical qubits. These results establish well-designed Trotter product formulas as an attractive Hamiltonian simulation method for industrially relevant problems in chemistry and materials science.

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Trotter decomposition provides a simple approach to simulating open quantum systems by decomposing the Lindbladian into a sum of individual terms. While it is established that Trotter errors in Hamiltonian simulation depend on nested commutators of the summands, such a relationship remains poorly understood for Lindbladian dynamics. In this Letter, we derive commutator-based Trotter error bounds for Lindbladian simulation, yielding an $O(\sqrt{N})$ scaling in the number of Trotter steps for locally interacting systems on $N$ sites. When estimating observable averages, we apply Richardson extrapolation to achieve polylogarithmic precision while maintaining the commutator scaling. To bound the extrapolation remainder, we develop a general truncation bound for the Baker-Campbell-Hausdorff expansion that bypasses common convergence issues in physically relevant systems. For local Lindbladians, our results demonstrate that the Trotter-based methods outperform prior simulation techniques in system-size scaling while requiring only $O(1)$ ancillas. Numerical simulations further validate the predicted system-size and precision scaling.

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Trotter error bounds and dynamic multi-product formulas for Hamiltonian simulation

Sergiy M. Zhuk, Niall Robertson, Sergey B. Bravyi

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

arXiv:2306.12569•Physical Review Research•Sep 17, 2024•24 citations
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.
Product formulas are a basic tool for simulating quantum many-body dynamics, but a fundamental degree of freedom in their application---the ordering of Hamiltonian terms---has remained largely unexplored. Here we systematically study such ordering effects, quantifying their impact on simulation accuracy and exploiting them to design more accurate product-formula simulations. We develop an efficiently computable, ordering-sensitive bound on the finite-step-size Trotter error for geometrically local Hamiltonians for arbitrarily high-order product formulas. For translation-invariant one-dimensional chains, our bounds are close to exact second-, fourth-, and sixth-order Trotter errors in small-system tests, while on large-scale systems they improve on previous higher-order analytical bounds by orders of magnitude. We further use the local structure of the error bounds and estimates to optimize ordering efficiently, reducing the long-chain problem to a minimum-mean-weight-cycle problem on a weighted de Bruijn graph. For random translation-invariant chains, sequential (staircase-like) orderings consistently outperform standard brickwall circuits; when circuit depth is restricted, the optimizer instead favors wave-like parallel-sequential orderings, which preserve much of the accuracy advantage over brickwall circuits. These results establish ordering as a useful degree of freedom for both understanding and improving product-formula simulation.
We establish tight connections between entanglement entropy and the approximation error in Trotter-Suzuki product formulas for Hamiltonian simulation. Product formulas remain the workhorse of quantum simulation on near-term devices, yet standard error analyses yield worst-case bounds that can vastly overestimate the resources required for structured problems. For systems governed by geometrically local Hamiltonians with maximum entanglement entropy SmaxS_\text{max}Smax​ across all bipartitions, we prove that the first-order Trotter error scales as O(t2Smaxpolylog⁡(n)/r)\mathcal{O}(t^2 S_\text{max} \operatorname{polylog}(n)/r)O(t2Smax​polylog(n)/r) rather than the worst-case O(t2n/r)\mathcal{O}(t^2 n/r)O(t2n/r), where nnn is the system size and rrr is the number of Trotter steps. This yields improvements of Ω~(n2)\tildeΩ(n^2)Ω~(n2) for one-dimensional area-law systems and Ω~(n3/2)\tildeΩ(n^{3/2})Ω~(n3/2) for two-dimensional systems. We extend these bounds to higher-order Suzuki formulas, where the improvement factor involves 2pS∗/22^{pS^*/2}2pS∗/2 for the ppp-th order formula. We further establish a separation result demonstrating that volume-law entangled systems fundamentally require Ω~(n)\tildeΩ(n)Ω~(n) more Trotter steps than area-law systems to achieve the same precision. This separation is tight up to logarithmic factors. Our analysis combines Lieb-Robinson bounds for locality, tensor network representations for entanglement structure, and novel commutator-entropy inequalities that bound the expectation value of nested commutators by the Schmidt rank of the state. These results have immediate applications to quantum chemistry, condensed matter simulation, and resource estimation for fault-tolerant quantum computing.
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.
Trotter product formulas are a fundamental class of methods for Hamiltonian simulation, particularly attractive due to their low qubit requirements. However, they are often overlooked for use with fault-tolerant quantum algorithms, because of their perceived higher gate counts and the difficulty of estimating Trotter error. Here, we introduce Symmetry-Protected Randomized near-Integrable Trotter (SPRINT) formulas, a framework for building optimized product formulas for electronic structure Hamiltonians widely used in quantum chemistry. SPRINT integrates a generalization of classical near-integrability, randomization, symmetry protection, use of QROM, and other techniques into a thoroughly optimized methodology for Hamiltonian simulation. When applied to concrete simulation tasks, we find SPRINT leads to substantial reduction in gate count compared to previous approaches. Alongside SPRINT, we introduce and analyze a Generalized Rank Decomposition (GRADE) of electronic Hamiltonians that generalizes previous factorization methods. We apply these techniques to the task of simulating the X-ray absorption spectrum of Li4_44​Mn2_22​O, a candidate battery cathode material, leveraging recent advances in tight Trotter error estimation to carefully identify the best version of SPRINT for this problem. Using a Trotter error estimation tool developed in the PennyLane software platform, we show that SPRINT reduces the Toffoli gate cost by a factor of 4.54.54.5 relative to the previous state of the art for this problem, with a gate cost only ×2.5\times 2.5×2.5 higher than qubitization, while requiring a dramatic ×5.5\times 5.5×5.5 fewer logical qubits. These results establish well-designed Trotter product formulas as an attractive Hamiltonian simulation method for industrially relevant problems in chemistry and materials science.
Trotter decomposition provides a simple approach to simulating open quantum systems by decomposing the Lindbladian into a sum of individual terms. While it is established that Trotter errors in Hamiltonian simulation depend on nested commutators of the summands, such a relationship remains poorly understood for Lindbladian dynamics. In this Letter, we derive commutator-based Trotter error bounds for Lindbladian simulation, yielding an O(N)O(\sqrt{N})O(N​) scaling in the number of Trotter steps for locally interacting systems on NNN sites. When estimating observable averages, we apply Richardson extrapolation to achieve polylogarithmic precision while maintaining the commutator scaling. To bound the extrapolation remainder, we develop a general truncation bound for the Baker-Campbell-Hausdorff expansion that bypasses common convergence issues in physically relevant systems. For local Lindbladians, our results demonstrate that the Trotter-based methods outperform prior simulation techniques in system-size scaling while requiring only O(1)O(1)O(1) ancillas. Numerical simulations further validate the predicted system-size and precision scaling.
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