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arXiv:2311.09207

An efficient and exact noncommutative quantum Gibbs sampler

Chi-Fang Chen, Michael J. Kastoryano, András Gilyén

Published Nov 15, 2023• 12 citations
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Abstract

Preparing thermal and ground states is an essential quantum algorithmic task for quantum simulation. In this work, we construct the first efficiently implementable and exactly detailed-balanced Lindbladian for Gibbs states of arbitrary noncommutative Hamiltonians. Our construction can also be regarded as a continuous-time quantum analog of the Metropolis-Hastings algorithm. To prepare the quantum Gibbs state, our algorithm invokes Hamiltonian simulation for a time proportional to the mixing time and the inverse temperature $β$, up to polylogarithmic factors. Moreover, the gate complexity reduces significantly for lattice Hamiltonians as the corresponding Lindblad operators are (quasi-) local (with radius $\simβ$) and only depend on local Hamiltonian patches. Meanwhile, purifying our Lindbladians yields a temperature-dependent family of frustration-free "parent Hamiltonians", prescribing an adiabatic path for the canonical purified Gibbs state (i.e., the Thermal Field Double state). These favorable features suggest that our construction serves as a quantum algorithmic counterpart to classical Markov chain Monte Carlo sampling.

DOI
10.48550/arxiv.2311.09207

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Preparing thermal and ground states is an essential quantum algorithmic task for quantum simulation. In this work, we construct the first efficiently implementable and exactly detailed-balanced Lindbladian for Gibbs states of arbitrary noncommutative Hamiltonians. Our construction can also be regarded as a continuous-time quantum analog of the Metropolis-Hastings algorithm. To prepare the quantum Gibbs state, our algorithm invokes Hamiltonian simulation for a time proportional to the mixing time and the inverse temperature βββ, up to polylogarithmic factors. Moreover, the gate complexity reduces significantly for lattice Hamiltonians as the corresponding Lindblad operators are (quasi-) local (with radius ∼β\simβ∼β) and only depend on local Hamiltonian patches. Meanwhile, purifying our Lindbladians yields a temperature-dependent family of frustration-free "parent Hamiltonians", prescribing an adiabatic path for the canonical purified Gibbs state (i.e., the Thermal Field Double state). These favorable features suggest that our construction serves as a quantum algorithmic counterpart to classical Markov chain Monte Carlo sampling.
Szegedy's quantum walk quadratically accelerates reversible classical Markov chains, but extending this mechanism to efficiently implementable quantum Gibbs samplers has remained challenging beyond special classes. We present a walk-free quantum algorithm for preparing purified Gibbs states with a quadratic improvement in spectral-gap dependence for a broad class of quantum Gibbs samplers that satisfy exact Kubo-Martin-Schwinger detailed balance. Our main structural result is an explicit factorization of the corresponding parent Hamiltonian into noncommutative first-order operators. This turns purified Gibbs-state preparation into a singular-value filtering problem and enables a quantum singular value transformation algorithm with quadratically improved gap dependence under standard coherent-access and warm-start assumptions. The framework applies to several efficiently implementable Gibbs samplers beyond the Davies setting. Moreover, we construct noncommuting Hamiltonians with efficiently preparable warm starts whose refinement under quantum Gibbs samplers requires exponential time. For these models, our algorithm achieves an end-to-end quantum speedup over the worst-case mixing scale.
Preparing ground states and thermal states is essential for simulating quantum systems on quantum computers. Despite the hope for practical quantum advantage in quantum simulation, popular state preparation approaches have been challenged. Monte Carlo-style quantum Gibbs samplers have emerged as an alternative, but prior proposals have been unsatisfactory due to technical obstacles rooted in energy-time uncertainty. We introduce simple continuous-time quantum Gibbs samplers that overcome these obstacles by efficiently simulating Nature-inspired quantum master equations (Lindbladians). In addition, we construct the first provably accurate and efficient algorithm for preparing certain purified Gibbs states (called thermal field double states in high-energy physics) of rapidly thermalizing systems; this algorithm also benefits from a quantum walk speedup. Our algorithms' costs have a provable dependence on temperature, accuracy, and the mixing time (or spectral gap) of the relevant Lindbladian. We complete the first rigorous proof of finite-time thermalization for physically derived Lindbladians by developing a general analytic framework for nonasymptotic secular approximation and approximate detailed balance. Given the success of classical Markov chain Monte Carlo (MCMC) algorithms and the ubiquity of thermodynamics, we anticipate that quantum Gibbs sampling will become indispensable in quantum computing.
Abstract Lindblad dynamics and other open-system dynamics provide a promising path towards efficient Gibbs sampling on quantum computers. In these proposals, the Lindbladian is obtained via an algorithmic construction akin to designing an artificial thermostat in classical Monte Carlo or molecular dynamics methods, rather than being treated as an approximation to weakly coupled system-bath unitary dynamics. Recently, Chen, Kastoryano, and Gilyén (arXiv:2311.09207) introduced the first efficiently implementable Lindbladian satisfying the Kubo–Martin–Schwinger (KMS) detailed balance condition, which ensures that the Gibbs state is a fixed point of the dynamics and is applicable to non-commuting Hamiltonians. This Gibbs sampler uses a continuously parameterized set of jump operators, and the energy resolution required for implementing each jump operator depends only logarithmically on the precision and the mixing time. In this work, we build upon the structural characterization of KMS detailed balanced Lindbladians by Fagnola and Umanità, and develop a family of efficient quantum Gibbs samplers using a finite set of jump operators (the number can be as few as one), akin to the classical Markov chain-based sampling algorithm. Compared to the existing works, our quantum Gibbs samplers have a comparable quantum simulation cost but with greater design flexibility and a much simpler implementation and error analysis. Moreover, it encompasses the construction of Chen, Kastoryano, and Gilyén as a special instance.
Gibbs state preparation, or Gibbs sampling, is a key computational technique extensively used in physics, statistics, and other scientific fields. Recent efforts for designing fast mixing Gibbs samplers for quantum Hamiltonians have largely focused on commuting local Hamiltonians (CLHs), a non-trivial subclass of Hamiltonians which include highly entangled systems such as the Toric code and quantum double model. Most previous Gibbs samplers relied on simulating the Davies generator, which is a Lindbladian associated with the thermalization process in nature.Instead of using the Davies generator, we design a different Gibbs sampler for various CLHs by giving a reduction to classical Hamiltonians, in the sense that one can efficiently prepare the Gibbs state for some CLH H on a quantum computer as long as one can efficiently do classical Gibbs sampling for the corresponding classical Hamiltonian H ( c ) . We demonstrate that our Gibbs sampler is able to replicate state-of-the-art results as well as prepare the Gibbs state in regimes which were previously unknown, such as the low temperature region, as long as there exists fast mixing Gibbs samplers for the corresponding classical Hamiltonians. Our reductions are as follows.– If H is a 2-local qudit CLH, then H ( c ) is a 2-local qudit classical Hamiltonian.– If H is a 4-local qubit CLH on 2D lattice and there are no classical qubits, then H ( c ) is a 2-local qudit classical Hamiltonian on a planar graph. As an example, our algorithm can prepare the Gibbs state for the (defected) Toric code at any non-zero temperature in O ( n 2 p o l y ( l o g n ) ) time.– If H is a 4-local qubit CLH on 2D lattice and there are classical qubits, assuming that quantum terms are uniformly correctable, then H ( c ) is a constant-local classical Hamiltonian.
Recently, there have been several advancements in quantum algorithms for Gibbs sampling. These algorithms simulate the dynamics generated by an artificial Lindbladian, which is meticulously constructed to obey a detailed-balance condition with the Gibbs state of interest, ensuring it is a stationary point of the evolution, while simultaneously having efficiently implementable time steps. The overall complexity then depends primarily on the mixing time of the Lindbladian, which can vary drastically, but which has been previously bounded in the regime of high enough temperatures [Rouzé et al. arXiv:2403.12691 and arXiv:2411.04885]. In this work, we calculate the spectral gap of the Lindbladian for free fermions using third quantisation, and also prove a logarithmic bound on its mixing time by analysing corresponding covariance matrices. Then we prove a constant gap of the perturbed Lindbladian corresponding to interacting fermions up to some maximal coupling strength. This is achieved by using theorems about stability of the gap for lattice fermions. Our methods apply at any constant temperature and independently of the system size. The gap then provides an upper bound on the mixing time, and hence on the overall complexity of the quantum algorithm, proving that the purified Gibbs state of weakly interacting (quasi-)local fermionic systems of any dimension can be prepared in O~(n3polylog⁡(1/ε))\widetilde{\mathcal{O}} (n^3 \operatorname{polylog}(1/ε))O(n3polylog(1/ε)) time on O(n)\mathcal{O}(n)O(n) qubits, where nnn denotes the size of the system and εεε the desired accuracy. As an application, we explain how to calculate partition functions for the considered systems. We provide exact numerical simulations for small system sizes supporting the theory and also identify different suitable jump operators and filter functions for the sought-after regime of intermediate coupling in the Fermi-Hubbard model.
Providing evidence that quantum computers can efficiently prepare low-energy or thermal states of physically relevant interacting quantum systems is a major challenge in quantum information science. A newly developed quantum Gibbs sampling algorithm [Chen et al., 2023] provides an efficient simulation of the detailed-balanced dissipative dynamics of non-commutative quantum systems. The running time of this algorithm depends on the mixing time of the corresponding quantum Markov chain, which has not been rigorously bounded except in the high-temperature regime. In this work, we establish a polylog(n) upper bound on its mixing time for various families of random n × n sparse Hamiltonians at any constant temperature. We further analyze how the choice of the jump operators for the algorithm and the spectral properties of these sparse Hamiltonians influence the mixing time. Our result places this method for Gibbs sampling on par with other efficient algorithms for preparing low-energy states of quantumly easy Hamiltonians.