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arXiv:2206.10431 · Physical Review A

Quantum computing quantum Monte Carlo algorithm

Yukun Zhang, Yifei Huang, Jinzhao Sun, Dingshun Lv, Xiao Yuan

Published Jul 21, 2025• 11 citations
arXivHTMLPDF

Abstract

Quantum computing and quantum Monte Carlo (QMC) are respectively the state-of-the-art quantum and classical computing methods for understanding many-body quantum systems. Here, we propose a hybrid quantum-classical algorithm that integrates these two methods, inheriting their distinct features in efficient representation and manipulation of quantum states and overcoming their limitations. We first introduce non-stoquasticity indicators (NSIs) and their upper bounds, which measure the sign problem, the most notable limitation of QMC. We show that our algorithm could greatly mitigate the sign problem, which decreases NSIs with the assistance of quantum computing. Meanwhile, the use of quantum Monte Carlo also increases the expressivity of shallow quantum circuits, allowing more accurate computation that is conventionally achievable only with much deeper circuits. We numerically test and verify the method for the N$_2$ molecule (12 qubits) and the Hubbard model (16 qubits). Our work paves the way to solving practical problems with intermediate-scale and early-fault tolerant quantum computers, with potential applications in chemistry, condensed matter physics, materials, high energy physics, etc.

DOI
10.1103/jt8s-hzhd

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Quantum computing and quantum Monte Carlo (QMC) are respectively the state-of-the-art quantum and classical computing methods for understanding many-body quantum systems. Here, we propose a hybrid quantum-classical algorithm that integrates these two methods, inheriting their distinct features in efficient representation and manipulation of quantum states and overcoming their limitations. We first introduce non-stoquasticity indicators (NSIs) and their upper bounds, which measure the sign problem, the most notable limitation of QMC. We show that our algorithm could greatly mitigate the sign problem, which decreases NSIs with the assistance of quantum computing. Meanwhile, the use of quantum Monte Carlo also increases the expressivity of shallow quantum circuits, allowing more accurate computation that is conventionally achievable only with much deeper circuits. We numerically test and verify the method for the N2_22​ molecule (12 qubits) and the Hubbard model (16 qubits). Our work paves the way to solving practical problems with intermediate-scale and early-fault tolerant quantum computers, with potential applications in chemistry, condensed matter physics, materials, high energy physics, etc.
Abstract Interacting many-electron problems pose some of the greatest computational challenges in science, with essential applications across many fields. The solutions to these problems will offer accurate predictions of chemical reactivity and kinetics, and other properties of quantum systems 1–4 . Fermionic quantum Monte Carlo (QMC) methods 5,6 , which use a statistical sampling of the ground state, are among the most powerful approaches to these problems. Controlling the fermionic sign problem with constraints ensures the efficiency of QMC at the expense of potentially significant biases owing to the limited flexibility of classical computation. Here we propose an approach that combines constrained QMC with quantum computation to reduce such biases. We implement our scheme experimentally using up to 16 qubits to unbias constrained QMC calculations performed on chemical systems with as many as 120 orbitals. These experiments represent the largest chemistry simulations performed with the help of quantum computers, while achieving accuracy that is competitive with state-of-the-art classical methods without burdensome error mitigation. Compared with the popular variational quantum eigensolver 7,8 , our hybrid quantum-classical computational model offers an alternative path towards achieving a practical quantum advantage for the electronic structure problem without demanding exceedingly accurate preparation and measurement of the ground-state wavefunction.
Abstract Quantum computers have a potential for solving quantum chemistry problems with higher accuracy than classical computers. Quantum computing quantum Monte Carlo (QC-QMC) is a QMC with a trial state prepared in quantum circuit, which is employed to obtain the ground state with higher accuracy than QMC alone. We propose an algorithm combining QC-QMC with a hybrid tensor network to extend the applicability of QC-QMC beyond a single quantum device size. In a two-layer quantum-quantum tree tensor, our algorithm for the larger trial wave function can be executed than preparable wave function in a device. Our algorithm is evaluated on the Heisenberg chain model, graphite-based Hubbard model, hydrogen plane model, and MonoArylBiImidazole using full configuration interaction QMC. Our algorithm can achieve energy accuracy (specifically, variance) several orders of magnitude higher than QMC, and the hybrid tensor version of QMC gives the same energy accuracy as QC-QMC when the system is appropriately decomposed. Moreover, we develop a pseudo-Hadamard test technique that enables efficient overlap calculations between a trial wave function and an orthonormal basis state. In a real device experiment by using the technique, we obtained almost the same accuracy as the statevector simulator, indicating the noise robustness of our algorithm. These results suggests that the present approach will pave the way to electronic structure calculation for large systems with high accuracy on current quantum devices.
Quantum Monte Carlo and quantum simulation are both important tools for understanding quantum many-body systems. As a classical algorithm, quantum Monte Carlo suffers from the sign problem, preventing its applications to most fermion systems and real-time dynamics. In contrast, on a quantum computer, we can simulate time evolution of general systems with local interactions, yet such algorithms usually require the development of fault-tolerant quantum technologies. In this paper, we introduce a novel non-variational algorithm using quantum computing as a subroutine to accelerate quantum Monte Carlo. On a fault-tolerant quantum computer, the complexity of our algorithm is polynomial as the same as conventional quantum simulation algorithms. On a noisy quantum computer, our algorithm incorporating error mitigation eases the sign problem. Even when the circuit noise is significant, our algorithm can reduce the Monte Carlo variance by orders of magnitude.
Quantum Monte Carlo and quantum simulation are both important tools for understanding quantum many-body systems.As a classical algorithm, quantum Monte Carlo suffers from the sign problem, preventing its application to most fermion systems and real-time dynamics.In this paper, we introduce a novel nonvariational algorithm using quantum simulation as a subroutine to accelerate quantum Monte Carlo by easing the sign problem.The quantum subroutine can be implemented with shallow circuits and, by incorporating error mitigation, can reduce the Monte Carlo variance by several orders of magnitude even when the circuit noise is significant.As such, the proposed quantum algorithm is applicable to near-term noisy quantum hardware.
Reliable simulations of correlated quantum systems, including high-temperature superconductors and frustrated magnets, are increasingly desired nowadays to further our understanding of essential features in such systems. Quantum Monte Carlo (QMC) is a unique numerically exact and intrinsically unbiased method to simulate interacting quantum many-body systems. More importantly, when QMC simulations are free from the notorious fermion sign problem, they can reliably simulate interacting quantum models with large system size and low temperature to reveal low-energy physics such as spontaneously broken symmetries and universal quantum critical behaviors. Here, we concisely review recent progress made in developing new sign-problem-free QMC algorithms, including those employing Majorana representation and those utilizing hot-spot physics. We also discuss applications of these novel sign-problem-free QMC algorithms in simulations of various interesting quantum many-body models. Finally, we discuss possible future directions of designing sign-problem-free QMC methods.
Computational methods are central to modern physics, yet many problems, especially those involving Quantum Many-Body Systems (QMBSs), remain challenging at scale. The core difficulty of simulating QMBSs is the exponential growth of the solution space with system size. This renders exact treatments intractable and pushes approximate methods to their limits when tackling two- and higher-dimensional systems and long-time dynamics. Quantum computers offer a quantum-native platform for representing and manipulating such systems. Recent algorithmic and technological advancements have enabled experiments on quantum processors in the quantum utility regime, a scale at which exact classical reproduction is no longer feasible. This represents the first step towards realizing quantum advantage, where quantum computers solve specific, practically relevant problems more efficiently than any classical approach. While advancing towards the goal of quantum advantage, useful computations on quantum processors are expected to be realised through hybrid quantum-classical algorithms, which combine quantum experiments and classical computational resources. A prominent example are variational quantum algorithms, where a Parametrized Quantum Circuit (PQC) prepares a trial quantum state whose parameters are iteratively updated by a classical optimisation routine to minimize a target cost function (e.g., the energy of a target Hamiltonian). However, the optimisation of such PQCs is affected by trainability issues, such as barren plateaus in the parameter landscape, which can render the optimisation increasingly difficult for larger system sizes. This motivates the development of novel hybrid approaches overcoming the limits of PQCs. In this thesis, we introduce a new class of approaches based on hybrid Tensor Networks (TNs). A hybrid TN is obtained by integrating quantum states prepared on a quantum processor within TNs -- one of the state-of-the-art approaches for simulating quantum systems. We first show how hybrid TNs can be used for ground-state searches within a variational setting. Then, we further extend the framework to non-variational hybrid TN ansätze for which the quantum tensors are prepared via quantum annealing and subsequently post-processed by classical TNs. In the context of quantum machine learning, which also relies on PQCs, we further investigate heuristic best practices that mitigate the same exponential concentration effects in kernel-based models for anomaly detection. Another class of hybrid algorithms are quantum error-mitigation workflows, where classical post-processing is used to reconstruct expectation values from noise-affected circuit executions. Such methods generally feature a trade-off between the bias and the variance: the price to pay for mitigating noise in a bias-free fashion is that the number of measurements usually grows exponentially with the depth of the circuit in order to achieve a fixed accuracy. In this thesis, we develop a low-resource error-mitigation strategy that reduces the measurement overhead in practical digital Hamiltonian-simulation workflows. We apply this method to Trotterized dynamics in a lattice-gauge-theory model, enabling the extraction of expectation values with improved accuracy at time-scales that allow the observation of post-collision scattering dynamics.