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arXiv:2604.15263

Computing the free energy of quantum Coulomb gases and molecules via quantum Gibbs sampling

Simon Becker, Cambyse Rouzé, Robert Salzmann

quant-phmath-phSubmitted Apr 16, 2026• Announced Apr 17, 2026• 0 citations
v1 · Apr 16, 2026v2 · Oct 5, 2026
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Abstract

We develop a quantum algorithm for estimating the free energy as well as the total Gibbs state of interacting quantum Coulomb gases and molecular systems in dimensions $d \in \{2,3\}$ at finite temperature. These systems lie beyond the reach of existing methods due to their singular interactions and infinite-dimensional Hilbert space structure. First, we show that the free energy of the full many-body Hamiltonian can be approximated by that of the same Hamiltonian with a finite-rank low-energy truncation of the interaction, with an explicit error bound polynomial in the particle number. This reduces the problem to a controlled finite-rank perturbation problem. Second, we introduce a quantum Gibbs sampling scheme tailored to this truncated system, based on a class of quantum Markov semigroups. Our main analytical result establishes that the associated generator has a strictly positive spectral gap for every truncation, implying exponential convergence to the target Gibbs state. This provides, to our knowledge, the first rigorous mixing-time guarantee for Gibbs sampling in a Coulomb interacting continuous-variable quantum system. Finally, we give an explicit quantum circuit implementation of the dynamics and derive an end-to-end complexity bound for approximating the free energy and the Gibbs state itself. Our results provide a mathematically rigorous route to quantum algorithms for free energy estimation in interacting quantum systems, without relying on classical approximations such as the Born-Oppenheimer reduction.

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We develop a quantum algorithm for estimating the free energy as well as the total Gibbs state of interacting quantum Coulomb gases and molecular systems in dimensions d∈{2,3}d \in \{2,3\}d∈{2,3} at finite temperature. These systems lie beyond the reach of existing methods due to their singular interactions and infinite-dimensional Hilbert space structure. First, we show that the free energy of the full many-body Hamiltonian can be approximated by that of the same Hamiltonian with a finite-rank low-energy truncation of the interaction, with an explicit error bound polynomial in the particle number. This reduces the problem to a controlled finite-rank perturbation problem. Second, we introduce a quantum Gibbs sampling scheme tailored to this truncated system, based on a class of quantum Markov semigroups. Our main analytical result establishes that the associated generator has a strictly positive spectral gap for every truncation, implying exponential convergence to the target Gibbs state. This provides, to our knowledge, the first rigorous mixing-time guarantee for Gibbs sampling in a Coulomb interacting continuous-variable quantum system. Finally, we give an explicit quantum circuit implementation of the dynamics and derive an end-to-end complexity bound for approximating the free energy and the Gibbs state itself. Our results provide a mathematically rigorous route to quantum algorithms for free energy estimation in interacting quantum systems, without relying on classical approximations such as the Born-Oppenheimer reduction.
We develop a rigorous and implementable framework for Gibbs sampling of infinite-dimensional quantum systems governed by unbounded Hamiltonians. Extending dissipative Gibbs samplers beyond finite dimensions raises fundamental obstacles, including ill-defined generators, the absence of spectral gaps on natural Banach spaces, and tensions between implementability and convergence guarantees. We overcome these issues by constructing KMS-symmetric quantum Markov semigroups on separable Hilbert spaces that are both well-posed and efficiently implementable on qubit hardware. Our generation theory is based on the abstract framework of Dirichlet forms, adapted here to the case of algebras of bounded operators over separable Hilbert spaces. Leveraging the spectral properties of our self-adjoint generators, we establish quantitative convergence results in trace distance, including regimes of fast thermalization. In contrast, we also identify Hamiltonians for which a naive choice of generators guaranteeing implementability generally comes at the cost of losing uniform exponential convergence guarantees for the associated evolutions, thereby establishing a strong trade-off between implementability and convergence. Our framework applies to a wide class of models - including Schrödinger operators, Gaussian systems, and Bose-Hubbard Hamiltonians - and provides a unified approach linking rigorous infinite-dimensional analysis with algorithmic Gibbs state preparation.
While recent advances have established efficient quantum algorithms for preparing Gibbs states of finite-dimensional systems, comparable complexity results for bosonic and other infinite-dimensional models remain unexplored. We introduce the first general rigorous Gibbs sampling framework for bosonic many-body systems, showing that physically relevant bosonic models admit gapped dissipative generators, enabling efficient preparation of thermal states, provided that the spectral gap scales favourably with the number of modes. Although our results hold for broad classes of models, we illustrate them using Bose-Hubbard Hamiltonians, both within and beyond the mean-field regime. In both cases, we show that the associated dissipative generators maintain a positive spectral gap, thereby implying exponential convergence to the thermal state. For the Gibbs sampler corresponding to the full Bose-Hubbard model, we obtain a spectral-gap lower bound Ce−cnCe^{-cn}Ce−cn, where nnn is the number of modes. We apply our results to provide a Gibbs-state preparation algorithm on qubit hardware, with runtime polynomial in the number of modes and the inverse spectral gap, and thereby obtain a quantum algorithm to compute thermal properties of the model. This provides the first mathematically controlled route to Gibbs sampling in infinite-dimensional systems, with implications for quantum simulation, thermalization, and many-body complexity, where quantum advantages may arise.
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.
We derive rates of exponential relative-entropy decay for a broad class of infinite-dimensional quantum Gibbs samplers. A key technical ingredient is a perturbative stability theory for hypercontractive estimates and logarithmic Sobolev inequalities. For suitably chosen dissipative couplings, we obtain exponential entropy decay for full multimode Bose-Hubbard samplers with arbitrary hopping and repulsive density interactions. For harmonically confined quantum Coulomb gases and molecular systems, we prove exponential entropy decay for every fixed finite-rank low-energy truncation of the interaction. Finally, we exhibit a periodic charging model with a positive spectral gap but no finite-time L2L^2L2-to-LpL^pLp bound for any p>2p>2p>2.
We present quantum algorithms for solving two problems regarding stochastic processes. The first algorithm prepares the thermal Gibbs state of a quantum system and runs in time almost linear in p Nβ/Z and polynomial in log(1/epsilon), where N is the Hilbert space dimension, β is the inverse temperature, Z is the partition function, and epsilon is the desired precision of the output state. Our quantum algorithm exponentially improves the complexity dependence on 1/epsilon and polynomially improves the dependence on β of known quantum algorithms for this problem. The second algorithm estimates the hitting time of a Markov chain. For a sparse stochastic matrix P, it runs in time almost linear in 1/(epsilon ∆3/2 ), where epsilon is the absolute precision in the estimation and ∆ is a parameter determined by P, and whose inverse is an upper bound of the hitting time. Our quantum algorithm quadratically improves the complexity dependence on 1/epsilon and 1/∆ of the analog classical algorithm for hitting-time estimation. Both algorithms use tools recently developed in the context of Hamiltonian simulation, spectral gap amplification, and solving linear systems of equations.
Gibbs state preparation is an important subroutine in quantum computing. In this work we use the detectability lemma to improve Gibbs state preparation. Specifically, we design new Gibbs state preparation methods that do not rely on simulating Lindbladian evolution, thus avoiding the overhead from it. For local Lindbladians consisting of MMM terms, this approach reduces the cost by a factor of O(M)O(M)O(M). We also combine the detectability lemma operator and quantum singular value transformation to implement ground state projection operators of frustration-free Hamiltonians, resulting in a quadratic speedup in the spectral gap dependence. Applying this method to Lindbladians for the Gibbs state of local commuting Hamiltonians, we achieve quadratically better dependence on the Lindbladian spectral gap.