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Measurement-Based Quantum Metropolis Algorithm

Jonathan E. Moussa

Published Mar 4, 2019• 2 citations
OpenAlex

Abstract

We construct a measurement-based quantum extension of a rejection-free classical Metropolis algorithm to sample expectation values of observables for quantum Hamiltonians at thermal equilibrium. Observable measurements are incorporated into a thermalizing quantum Markov chain to avoid disturbing it. Our use of Hamiltonian simulation for Gaussian-filtered quantum phase estimation sets a thermalization timescale inversely proportional to temperature. The rejection-free classical algorithm artificially mimics a quantum limitation of indirect access to stationary states of the Hamiltonian.

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We construct a measurement-based quantum extension of a rejection-free classical Metropolis algorithm to sample expectation values of observables for quantum Hamiltonians at thermal equilibrium. Observable measurements are incorporated into a thermalizing quantum Markov chain to avoid disturbing it. Our use of Hamiltonian simulation for Gaussian-filtered quantum phase estimation sets a thermalization timescale inversely proportional to temperature. The rejection-free classical algorithm artificially mimics a quantum limitation of indirect access to stationary states of the Hamiltonian.
We construct a simple quantum version of the classical Metropolis algorithm to prepare and observe quantum thermal states. It induces both a quantum Markov chain that mixes the quantum thermal state and a classical Markov chain that mixes its observable measurements and enables a low-depth quantum circuit implementation. A Gaussian-filtered variant of quantum phase estimation enables thermalization times proportional to the reciprocal of temperature and the logarithm of biasing error. This matches the thermalization time of imaginary-time evolution, against which our algorithm performs favorably.
Systems in thermal equilibrium at non-zero temperature are described by their Gibbs state. For classical many-body systems, the Metropolis-Hastings algorithm gives a Markov process with a local update rule that samples from the Gibbs distribution. For quantum systems, sampling from the Gibbs state is significantly more challenging. Many algorithms have been proposed, but these are more complex than the simple local update rule of classical Metropolis sampling, requiring non-trivial quantum algorithms such as phase estimation as a subroutine. Here, we show that a dissipative quantum algorithm with a simple, local update rule is able to sample from the quantum Gibbs state. In contrast to the classical case, the quantum Gibbs state is not generated by converging to the fixed point of a Markov process, but by the states generated at the stopping time of a conditionally stopped process. This gives a new answer to the long-sought-after quantum analogue of Metropolis sampling. Compared to previous quantum Gibbs sampling algorithms, the local update rule of the process has a simple implementation, which may make it more amenable to near-term implementation on suitable quantum hardware. This dissipative Gibbs sampler works for arbitrary quantum Hamiltonians, without any assumptions on or knowledge of its properties, and comes with certifiable precision and run-time bounds. We also show that the algorithm benefits from some measure of built-in resilience to faults and errors (``fault resilience''). Finally, we also demonstrate how the stopping statistics of an ensemble of runs of the dissipative Gibbs sampler can be used to estimate the partition function.
Gibbs sampling is a crucial computational technique used in physics, statistics, and many other scientific fields. For classical Hamiltonians, the most commonly used Gibbs sampler is the Metropolis algorithm, known for having the Gibbs state as its unique fixed point. For quantum Hamiltonians, designing provably correct Gibbs samplers has been more challenging. [TOV+11] introduced a novel method that uses quantum phase estimation (QPE) and the Marriot-Watrous rewinding technique to mimic the classical Metropolis algorithm for quantum Hamiltonians. The analysis of their algorithm relies upon the use of a boosted and shift-invariant version of QPE which may not exist [CKBG23]. Recent efforts to design quantum Gibbs samplers take a very different approach and are based on simulating Davies generators [CKBG23,CKG23,RWW23,DLL24]. Currently, these are the only provably correct Gibbs samplers for quantum Hamiltonians. We revisit the inspiration for the Metropolis-style algorithm of [TOV+11] and incorporate weak measurement to design a conceptually simple and provably correct quantum Gibbs sampler, with the Gibbs state as its approximate unique fixed point. Our method uses a Boosted QPE which takes the median of multiple runs of QPE, but we do not require the shift-invariant property. In addition, we do not use the Marriott-Watrous rewinding technique which simplifies the algorithm significantly.
We propose a quantum algorithm to compute low-energy expectation values of a quantum Hamiltonian by sampling a partition function associated with the average energy of that Hamiltonian. For any given quantum circuit-Hamiltonian pair, there is an associated average energy. The sampling is done through an accept/reject Metropolis-style algorithm on the quantum gates of the circuit itself. Observables calculated under the canonical ensemble from these samples of circuits are extrapolated from higher energies to the ground state.
Estimating thermal expectation values of observables is a fundamental task in quantum physics, quantum chemistry, and materials science. While recent quantum algorithms have enabled efficient quantum preparation of thermal states, observable estimation via sampling remains costly: a straightforward implementation separates successive measurements by a full mixing time in order to ensure samples are approximately independent. In this work, we show that the sampling cost can be substantially reduced by using a single Gibbs-sampling trajectory. After a single burn-in period, we interleave coherent measurements that satisfy detailed balance with respect to the target Gibbs state. The efficiency of this approach rests on the fact that, in many settings, the autocorrelation time can be significantly shorter than the mixing time. For energy estimation (and more generally for observables commuting with the Hamiltonian), we implement the required measurements using Gaussian-filtered quantum phase estimation with only logarithmic overhead. We also introduce a weighted operator Fourier transform technique to mitigate measurement-induced disturbance for general observables.