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    Quantum melting behavior of dense solid hydrogen from large-scale machine-learned potential simulations

    Jie Luo1,2, Tom Ichibha3, Yuan Ma1,2, Yuan Liu1,2, Jiaxiang Li1,2, Ryo Maezono4, Xin Zhong1,*, Yu Xie1,†, Hanyu Liu1,2,5,‡ et al.

    Russell J. Hemley6 and Yanming Ma1,2,5

    • 1Key Laboratory of Material Simulation Methods and Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, China
    • 2State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China
    • 3School of Information Science, JAIST, Nomi, Ishikawa 923-1292, Japan
    • 4Graduate Major in Materials and Information Sciences, Institute of Science Tokyo, 2-12-1-S6-22 Ookayama, Meguro-ku, Tokyo 152-8550, Japan
    • 5International Center of Future Science, Jilin University, Changchun 130012, China
    • 6Departments of Physics, Chemistry, and Earth and Environmental Sciences, University of Illinois Chicago, Chicago, Illinois 60607, USA

    • *Contact author: zhongxin@calypso.cn
    • †Contact author: xieyu@jlu.edu.cn
    • ‡Contact author: hanyuliu@jlu.edu.cn

    Phys. Rev. B 113, 184116 – Published 11 May, 2026

    DOI: https://doi.org/10.1103/47cf-cj2s

    Abstract

    Detailing emergent quantum phenomena predicted for hydrogen at high densities remains a key challenge in condensed matter physics. A first-order issue is stabilization of the quantum fluid relative to solid phases at multimegabar (>100GPa) pressures, a problem for which accurate large-scale simulations can play a critical role in predicting behavior beyond the range of current pressure-temperature (P−T) experiments. Here, we developed a machine-learned interatomic potential for hydrogen trained on accurate diffusion quantum Monte Carlo data, including total energies and atomic forces, which allows us to investigate the melting curve of hydrogen over a broad range of pressures. Our simulations predict a broad melting maximum near 1000 K at 100–150GPa, followed by a leveling off in the melting temperature at higher pressure, in good agreement with experiment. Beyond the range of current experiments, the simulations predict that hydrogen melts near room temperature and is remarkably independent of pressure from 500 to 900 GPa. Our results suggest that hydrogen does not have a fluid ground state up to terapascal pressure and provide a baseline for understanding this exotic quantum material at ultrahigh pressures.

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