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
4Mn
2O, 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
×2.5 higher than qubitization, while requiring a dramatic
×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 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.
Quantum phase estimation combined with Hamiltonian simulation is the most promising algorithmic framework to computing ground-state energies on quantum computers. Its main computational overhead derives from the Hamiltonian simulation subroutine. In this paper we use randomization to speed up product formulas, one of the standard approaches to Hamiltonian simulation. We propose partially randomized Hamiltonian simulation methods in which some terms are kept deterministically and others are randomly sampled. We perform a detailed resource estimate for single-ancilla phase estimation using partially randomized product formulas for benchmark systems in quantum chemistry and obtain orders-of-magnitude improvements compared to other simulations based on product formulas. When applied to the hydrogen chain, we have numerical evidence that our methods exhibit asymptotic scaling with the system size that is competitive with the best known qubitization approaches.