Stable Solid Molecular Hydrogen above 900 K from a Machine-Learned Potential Trained with Diffusion Quantum Monte Carlo

Niu, Hongwei; Yang, Yubo; Jensen, Scott; Holzmann, Markus; Pierleoni, Carlo; Ceperley, David M.

doi:10.1103/physrevlett.130.076102

Title: Stable Solid Molecular Hydrogen above 900 K from a Machine-Learned Potential Trained with Diffusion Quantum Monte Carlo

Journal Article · Fri Feb 17 00:00:00 EST 2023 · Physical Review Letters

DOI:https://doi.org/10.1103/physrevlett.130.076102· OSTI ID:1958013

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Harbin Inst. of Technology, Heilongjiang (China)
Flatiron Inst., New York, NY (United States); Univ. of Illinois, Urbana, IL (United States)
Univ. of Illinois, Urbana, IL (United States)
Univ. Grenoble Alpes (France)
Univ. of L’Aquila (Italy)

Here, we survey the phase diagram of high-pressure molecular hydrogen with path integral molecular dynamics using a machine-learned interatomic potential trained with quantum Monte Carlo forces and energies. Besides the HCP and C2/c–24 phases, we find two new stable phases both with molecular centers in the Fmmm–4 structure, separated by a molecular orientation transition with temperature. The high temperature isotropic Fmmm–4 phase has a reentrant melting line with a maximum at higher temperature (1450 K at 150 GPa) than previously estimated and crosses the liquid-liquid transition line around 1200 K and 200 GPa.

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Research Organization:: Univ. of Illinois at Urbana-Champaign, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; NSF of China

Grant/Contract Number:: SC0020177; 12172112; 11932005; AC05-00OR22725

OSTI ID:: 1958013

Journal Information:: Physical Review Letters, Vol. 130, Issue 7; Related Information: Y. Yang, S. Jensen, D. M. Ceperley, K. Kowalik,and M. Turk, yt hub qmc data browser, https://qmc-hamm.hub.yt/data.html (2022); ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Stable Solid Molecular Hydrogen above 900 K from a Machine-Learned Potential Trained with Diffusion Quantum Monte Carlo

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