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.
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.
Product formulas, also known as Trotter formulas, are among the most widely used and practical methods for simulating quantum systems on quantum computers. Here we introduce two new classes of randomized product formulas for simulating Hamiltonians with separated energy scales, H=A+αB, where α is small. In the standard access model, where one can implement exponentials of A and B separately, our randomized formulas achieve O(α2) error scaling at the cost of only doubling the gate depth of the corresponding deterministic formula. We further prove an Ω(α) lower bound for deterministic product formulas. In a stronger access model, allowing exponentials of A+αBℓ for B=∑ℓBℓ, our randomized formula, based on Trotter Heuristic Resource Improved Formulas for Time-dynamics (THRIFT)~[J. L. Bosse et al., Nat. Commun. 16, 2673 (2025)], achieves O(α3) error scaling with only constant-factor expected gate overhead. We also establish an Ω(α2) lower bound for deterministic product formulas in this access model. Numerical simulations confirm gate-count reductions for simulating physically motivated systems.
Quantum simulation, the simulation of quantum processes on quantum computers, suggests a path forward for the efficient simulation of problems in condensed-matter physics, quantum chemistry, and materials science. While the majority of quantum simulation algorithms are deterministic, a recent surge of ideas has shown that randomization can greatly benefit algorithmic performance. In this work, we introduce a scheme for quantum simulation that unites the advantages of randomized compiling on the one hand and higher-order multi-product formulas, as they are used for example in linear-combination-of-unitaries (LCU) algorithms or quantum error mitigation, on the other hand. In doing so, we propose a framework of randomized sampling that is expected to be useful for programmable quantum simulators and present two new multi-product formula algorithms tailored to it. Our framework reduces the circuit depth by circumventing the need for oblivious amplitude amplification required by the implementation of multi-product formulas using standard LCU methods, rendering it especially useful for early quantum computers used to estimate the dynamics of quantum systems instead of performing full-fledged quantum phase estimation. Our algorithms achieve a simulation error that shrinks exponentially with the circuit depth. To corroborate their functioning, we prove rigorous performance bounds as well as the concentration of the randomized sampling procedure. We demonstrate the functioning of the approach for several physically meaningful examples of Hamiltonians, including fermionic systems and the Sachdev–Ye–Kitaev model, for which the method provides a favorable scaling in the effort.
Quantum simulation suggests a path forward for the efficient simulation of problems in condensed-matter physics, quantum chemistry and materials science. While the majority of quantum simulation algorithms is deterministic, a recent surge of ideas has shown that randomization can greatly benefit algorithmic performance. In this work, we introduce a scheme for quantum simulation that unites the advantages of randomized compiling and higher-order multi-product formulas as they are used in linear-combination-of-unitaries (LCU) algorithms. In doing so, we propose a framework of randomized sampling that could prove useful for programmable quantum simulators and present two new algorithms tailored to it. Our framework greatly reduces the circuit depth by circumventing the need for oblivious amplitude amplification required by standard LCU methods, rendering it especially useful for near-term quantum computing. Our algorithms achieve a simulation error that shrinks exponentially with the circuit depth. To corroborate their functioning, we prove rigorous performance bounds as well as the concentration of the randomized sampling procedure. We also discuss examples at hand of a Hamiltonian comprising pairwise anticommuting terms.
Hamiltonian simulation is a major application of quantum computing, for example, enabling prediction of the properties of molecules. Prior work has used product formulas with randomization to improve performance, but has only yielded modest improvements over the excellent performance provided by deterministic high-order product formulas. In this work, we provide a randomized scheme that greatly increases the order of product formulas, thereby providing a large advantage over the best-performing deterministic schemes. Our scheme is based on applying randomly chosen corrections to a high-order symmetric product formula. If the original product formula is of order 2k (so the error is of order 2k+1), then the corrected formula is of order 4k+1, corresponding to a doubling of the order of the error. In practice, applying the corrections in a quantum algorithm requires some structure to the Hamiltonian, for example, the Pauli strings as are commonly used in the simulation of quantum chemistry.
Randomized quantum algorithms for the estimation of expectation values of molecular observables offer a promising route to early fault-tolerant quantum advantage by trading circuit depth for an increased number of samples. However, this begs the question whether the resulting measurement overhead remains feasible for industrially relevant molecular systems. In this work, we benchmark the randomized sampling algorithm of Wang et al. [1] through numerical simulations on a hydrogen molecule and resource estimates for various active spaces of the cytochrome P450, an industry-relevant system in the pharmaceutical industry. Our numerical simulations reveal that the analytical error bounds significantly overestimate the actual sampling error, whereas the analytical bound on the required imaginary evolution time is comparatively tight, exceeding a direct DMRG estimate by roughly 44% for the active space where the comparison is feasible. The measurement overhead nevertheless remains prohibitively high: even for the smallest active spaces, the expectation-value estimation alone requires around 1010 samples, scaling to beyond 1015 for the largest active spaces considered. These results suggest that substantial improvements in measurement strategies or algorithmic scaling are necessary before randomized early-fault-tolerant algorithms become competitive for industrial quantum chemistry applications.
With quantum computers on the horizon, it is essential to understand what problems they can be used to solve. One potential application is simulating quantum systems, in particular, systems with many interacting electrons. However, there is a disparity between the computational resources required to study these problems and the capabilities of modern experimental quantum devices. In this thesis, we make progress toward closing this gap by reducing the cost of quantum simulation of quantum chemistry on a number of fronts. In the first half, we develop three improved quantum simulation algorithms by approximating time evolution under the Hamiltonian using a truncated Taylor series rather than the Trotter-Suzuki decomposition. We do this first for the molecular electronic structure Hamiltonian in two representations, obtaining asymptotic improvements in terms of both the number of orbitals and the required precision. We also apply the truncated Taylor series paradigm to quantum simulation in real space, where we consider simulation of general wave functions discretized on a uniform grid. In the second half, by working with Hamiltonians tailored specifically to quantum algorithms, we demonstrate that Trotter steps of the electronic structure Hamiltonian can be simulated in exactly N depth and with only linear connectivity, where N is the number of spin-orbitals. This resolves the problem of non-locality in fermion-to-qubit mappings, and has wide-ranging applications for variational and phase estimation-based quantum simulation of quantum chemistry. We further study this algorithm on an error-corrected quantum computer using the surface code. Benchmarking it alongside other product formula approaches, we show that quantum simulation of scientifically important instances of the electronic structure problem that are classically intractable can be performed with only a few hundred thousand physical qubits and fewer than one billion costly fault-tolerant gates. Finally, we study the effect of using randomized Hamiltonians in iterative phase estimation, and how this allows us to reduce the costs of simulation as well as to exploit knowledge of the ground state in how we design our simulation algorithm.