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) to
O(n) for second-order, and from
O(n5) to
O(n2) 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
4Mn
2O) 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.
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.