The computational complexity of simulating quantum many-body systems generally scales exponentially with the number of particles. This enormous computational cost prohibits first principles simulations of many important problems throughout science, ranging from simulating quantum chemistry to discovering the thermodynamic phase diagram of quantum materials or high-density neutron stars. We present a classical algorithm that samples from a high-temperature quantum Gibbs state in a computational (product state) basis. The runtime grows polynomially with the number of particles, while error vanishes polynomially. This algorithm provides an alternative strategy to existing quantum Monte Carlo methods for overcoming the sign problem. Our result implies that measurement-based quantum computation on a Gibbs state can provide exponential speed up only at sufficiently low temperature, and further constrains what tasks can be exponentially faster on quantum computers.
The computational complexity of simulating quantum many-body systems generally scales exponentially with the number of particles. This enormous computational cost prohibits first principles simulations of many important problems throughout science, ranging from simulating quantum chemistry to discovering the thermodynamic phase diagram of quantum materials or high-density neutron stars. We present a classical algorithm that samples from a high-temperature quantum Gibbs state in a computational (product state) basis. The runtime grows polynomially with the number of particles, while error vanishes polynomially. This algorithm provides an alternative strategy to existing quantum Monte Carlo methods for overcoming the sign problem. Our result implies that measurement-based quantum computation on a Gibbs state can provide exponential speed up only at sufficiently low temperature, and further constrains what tasks can be exponentially faster on quantum computers.
Gibbs state preparation has emerged as a potential avenue for quantum advantage in the study of physical systems. Although there is known advantage for computing local properties of worst-case Gibbs states, recent results suggest a different picture for average-case local systems: at temperatures where their Gibbs states can be efficiently prepared quantumly, quasi-polynomial time classical algorithms can also compute local expectation values. Yet this leaves open the possibility of an advantage under a stronger notion of simulation: sampling. Gibbs sampling underlies Boltzmann machine-based quantum learning algorithms and quantum supremacy proposals, but its classical average-case complexity for physically relevant models remains unresolved. Here, we give strong evidence against an exponential quantum advantage in Gibbs sampling for an ensemble of local systems known as the quantum p-spin model. We describe a classical algorithm for sampling from the Gibbs state to any polynomially small error in total variation distance. Our algorithm is based on a meta-algorithm known as algorithmic stochastic localization (ASL). Our main technical result is a generalized convergence theorem for ASL which reduces approximate sampling from any distribution on the hypercube to estimating the mean of a related "tilted distribution" to sufficiently low additive error. We then extend known quasi-polynomial time algorithms for computing local expectation values of a related disordered model to compute these "tilted means" for the quantum p-spin model. Finally, we give a non-rigorous physics argument that this mean-estimation algorithm works down to the spin glass transition temperature. As efficient quantum algorithms also fail at this transition, this suggests they cannot Gibbs sample the quantum p-spin model at temperatures below that for which classical algorithms are also (almost) efficient.
This paper discusses a classical simulation to compute the partition function (or free energy) of generic one-dimensional quantum many-body systems. Many numerical methods have previously been developed to approximately solve one-dimensional quantum systems. However, there exists no exact proof that arbitrary one-dimensional quantum Gibbs states can be efficiently solved by a classical computer. Therefore, the aim of this paper is to prove this with the clustering properties for arbitrary finite temperatures β−1. We explicitly show an efficient algorithm that approximates the partition function up to an error ε with a computational cost that scales as n⋅poly(1/ε), where the degree of the polynomial depends on β as eO(β). Extending the analysis to higher dimensions at high temperatures, we obtain a weaker result for the computational cost n\cdot (1/ε)^{\log^{D-1} (1/ε)}, where D is the lattice dimension.
The preparation of quantum Gibbs states is a crucial task in quantum computing. In this work, we prove that a recently introduced, efficiently implementable dissipative evolution thermalizes to the Gibbs state in time scaling polynomially or even logarithmically with system size at high enough temperatures for any Hamiltonian that satisfies a Lieb-Robinson bound, such as local Hamiltonians on a lattice. Furthermore, we show the efficient adiabatic preparation of the associated purifications or "thermofield double"states. To the best of our knowledge, these are the first results rigorously establishing the efficient preparation of high-temperature Gibbs states and their purifications. In the low-temperature regime, we show that implementing this family of dissipative evolutions for inverse temperatures polynomial in the system's size is computationally equivalent to standard quantum computations. On a technical level, for high temperatures, our proof makes use of the mapping of the generator of the evolution into a Hamiltonian, and then connecting its convergence to that of the infinite temperature limit. We further present an alternative proof that is based on showing the exponential decay of the so-called oscillator norm, yielding convergence in logarithmic times. For low temperature, we instead perform a perturbation at zero temperature and resort to circuit-to-Hamiltonian mappings akin to the proof of universality of quantum adiabatic computing. Taken together, our results show that a family of quasi-local dissipative evolutions efficiently prepares a large class of quantum many-body states of interest, and has the potential to mirror the success of classical Monte Carlo methods for quantum many-body systems.
The classical Metropolis sampling method is a cornerstone of many statistical modeling applications that range from physics, chemistry, and biology to economics. This method is particularly suitable for sampling the thermal distributions of classical systems. The challenge of extending this method to the simulation of arbitrary quantum systems is that, in general, eigenstates of quantum Hamiltonians cannot be obtained efficiently with a classical computer. However, this challenge can be overcome by quantum computers. Here, we present a quantum algorithm which fully generalizes the classical Metropolis algorithm to the quantum domain. The meaning of quantum generalization is twofold: The proposed algorithm is not only applicable to both classical and quantum systems, but also offers a quantum speedup relative to the classical counterpart. Furthermore, unlike the classical method of quantum Monte Carlo, this quantum algorithm does not suffer from the negative-sign problem associated with fermionic systems. Applications of this algorithm include the study of low-temperature properties of quantum systems, such as the Hubbard model, and preparing the thermal states of sizable molecules to simulate, for example, chemical reactions at an arbitrary temperature.
The sign problem remains a major obstacle to extending the success of Monte Carlo methods to generic quantum many-body systems. A powerful alternative relies on cluster expansions, which provide convergent representations of free energies and related quantities, with applications ranging from tensor network contractions to quantum dynamics and circuits. Within their convergence regime, these expansions often yield deterministic polynomial-time algorithms. However, such methods require exhaustive enumeration of connected clusters, leading to a computational overhead of (Nε−1)O(logΔ), where N is the system size, ε the desired precision, and Δ the interaction-graph degree. This becomes particularly severe in long-range systems, where Δ≡N, resulting in quasi-polynomial runtimes. Here, we introduce a Markov chain algorithm that samples cluster expansions directly in the space of connected clusters, replacing deterministic enumeration by Monte Carlo sampling. Because sampling occurs in an abstract cluster space rather than a physical configuration space, the conventional exponential sign problem is absent within the convergence regime. For general polymer models, we establish an FPRAS with runtime O~(N4ε−3). For quantum partition functions at temperatures β≤βsampling≡O(1), this improves to O~(N3+1/Dε−3), where D is the lattice dimension. The framework directly applies to long-range quantum systems with interactions ∝1/rα, including 2-local models with α>2D.
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.