@article{07bfb2c49d1f454491a056323ac35f2e,
title = "Stable Solid Molecular Hydrogen above 900 K from a Machine-Learned Potential Trained with Diffusion Quantum Monte Carlo",
abstract = "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.",
author = "Hongwei Niu and Yubo Yang and Scott Jensen and Markus Holzmann and Carlo Pierleoni and Ceperley, {David M.}",
note = "Funding Information: H. N. is thankful for the support provided by the NSF of China under Grants No. 12172112 and No. 11932005. The Flatiron Institute is a division of the Simons Foundation. D. M. C. and S. J. are supported by DOE DE-SC0020177. We thank G{\'a}bor Cs{\'a}nyi, Linfeng Zhang, the QMC-HAMM team for valuable discussions and the QMCPACK team (J. Tiihonen and R. Clay III). We thank Kacper Kowalik and Matt Turk for helping organize our data in the yt Hub public database. Computations were done on Blue Waters Computer and the Illinois Campus Cluster, supported by the National Science Foundation (Awards No. OCI-0725070 and No. ACI-1238993), the state of Illinois, the University of Illinois at Urbana-Champaign, and its National Center for Supercomputing Applications. This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract No. DE-AC05-00OR22725, and HPC resources from GENCI-IDRIS 2022-AD010912502R1. Publisher Copyright: {\textcopyright} 2023 American Physical Society.",
year = "2023",
month = feb,
day = "17",
doi = "10.1103/PhysRevLett.130.076102",
language = "English (US)",
volume = "130",
journal = "Physical Review Letters",
issn = "0031-9007",
publisher = "American Physical Society",
number = "7",
}