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

• URL: http://arxiv.org/abs/2604.15263v1
• Date: Thu, 16 Apr 2026 17:38:43 GMT
• Title: Computing the free energy of quantum Coulomb gases and molecules via quantum Gibbs sampling
• Abstract summary: 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.<n>These systems lie beyond the reach of existing methods due to their singular interactions and infinite-dimensional space structure.
• Score: 6.339125865979205
• License: http://creativecommons.org/licenses/by/4.0/
• 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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