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arXiv:2307.05406 · Physical Review Research

Measuring Trotter error and its application to precision-guaranteed Hamiltonian simulations

Tatsuhiko N. Ikeda, Hideki Kono, Keisuke Fujii

Published Sep 12, 2024• 8 citations
arXivHTMLPDF

Abstract

Trotterization is the most common and convenient approximation method for Hamiltonian simulations on digital quantum computers, but estimating its error accurately is computationally difficult for large quantum systems. Here, we develop a method for measuring the Trotter error without ancillary qubits on quantum circuits by combining the m th - and n th -order ( m < n ) Trotterizations rather than consulting with mathematical error bounds. Using this method, we make Trotterization precision guaranteed, developing an algorithm named Trotter ( m , n ) , in which the Trotter error at each time step is within an error tolerance ε preset for our purpose. Trotter ( m , n ) is applicable to both time-independent and -dependent Hamiltonians, and it adaptively chooses almost the largest step size δ t , which keeps quantum circuits shallowest, within the error tolerance. Benchmarking it in a quantum spin chain, we find the adaptively chosen δ t to be about 10 times larger than that inferred from known upper bounds of Trotter errors. Published by the American Physical Society 2024

DOI
10.1103/physrevresearch.6.033285

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Trotterization is the most common and convenient approximation method for Hamiltonian simulations on digital quantum computers, but estimating its error accurately is computationally difficult for large quantum systems. Here, we develop a method for measuring the Trotter error without ancillary qubits on quantum circuits by combining the m th - and n th -order ( m < n ) Trotterizations rather than consulting with mathematical error bounds. Using this method, we make Trotterization precision guaranteed, developing an algorithm named Trotter ( m , n ) , in which the Trotter error at each time step is within an error tolerance ε preset for our purpose. Trotter ( m , n ) is applicable to both time-independent and -dependent Hamiltonians, and it adaptively chooses almost the largest step size δ t , which keeps quantum circuits shallowest, within the error tolerance. Benchmarking it in a quantum spin chain, we find the adaptively chosen δ t to be about 10 times larger than that inferred from known upper bounds of Trotter errors. Published by the American Physical Society 2024
Digital quantum simulation relies on Trotterization to discretize time evolution into elementary quantum gates. On current quantum processors with notable gate imperfections, there is a critical trade-off between improved accuracy for finer time steps, and increased error rate on account of the larger circuit depth. We present an adaptive Trotterization algorithm to cope with time dependent Hamiltonians, where we propose a concept of piecewise "conserved" quantities to estimate errors in the time evolution between two (nearby) points in time; these allow us to bound the errors accumulated over the full simulation period. They reduce to standard conservation laws in the case of time independent Hamiltonians, for which we first developed an adaptive Trotterization scheme [H. Zhao et al., Making Trotterization adaptive and energy-self-correcting for NISQ devices and beyond, PRX Quantum 4, 030319 (2023).2691-339910.1103/PRXQuantum.4.030319]. We validate the algorithm for a time dependent quantum spin chain, demonstrating that it can outperform the conventional Trotter algorithm with a fixed step size at a controlled error.
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
Trotter and linear combination of unitary (LCU) operations are two popular Hamiltonian simulation methods. The Trotter method is easy to implement and enjoys good system-size dependence endowed by commutator scaling, while the LCU method admits high-accuracy simulation with a smaller gate cost. We propose Hamiltonian simulation algorithms using LCU to compensate Trotter error, which enjoy both of their advantages. By adding few gates after the K th -order Trotter formula, we realize a better time scaling than 2 K th -order Trotter. Our first algorithm exponentially improves the accuracy scaling of the K th -order Trotter formula. For a generic Hamiltonian, the estimated gate counts of the first algorithm can be 2 orders of magnitude smaller than the best analytical bound of fourth-order Trotter formula. In the second algorithm, we consider the detailed structure of Hamiltonians and construct LCU for Trotter errors with commutator scaling. Consequently, for lattice Hamiltonians, the algorithm enjoys almost linear system-size dependence and quadratically improves the accuracy of the K th -order Trotter. For the lattice system, the second algorithm can achieve 3 to 4 orders of magnitude higher accuracy with the same gate costs as the optimal Trotter algorithm. These algorithms provide an easy-to-implement approach to achieve a low-cost and high-precision Hamiltonian simulation.
Understanding the dynamics of quantum systems is crucial in many areas of physics, but simulating many-body systems presents significant challenges due to the large Hilbert space to navigate and the exponential growth of computational overhead. Quantum computers offer a promising platform to overcome these challenges, particularly for simulating the time evolution with Hamiltonians. Trotterization is a widely used approach among available algorithms in this regard, and well suited for near-term quantum devices. However, it introduces algorithmic Trotter errors due to the non-commutativity of Hamiltonian components. Several techniques such as multi-product formulas have been developed to mitigate Trotter errors, but often require deep quantum circuits, which can introduce additional physical errors. In this work, we propose a resource-efficient scheme to reduce the algorithmic Trotter error with relatively shallow circuit depth. We develop a profiling method by introducing an auxiliary parameter to estimate the error effects in expectation values, enabling significant error suppression with a fixed number of Trotter steps. Our approach offers an efficient way of quantum simulation on near-term quantum processors with shallow circuits.
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.