@article{28c33026f0a44504ba6747b1ecd73ab0,
title = "Melting curves of atomic hydrogen and deuterium calculated using path-integral Monte Carlo",
abstract = "We calculate the melting lines of atomic hydrogen and deuterium up to 900 GPa with path-integral Monte Carlo using a machine-learned interatomic potential. We improve upon previous simulations of melting by treating the electrons with reptation quantum Monte Carlo, and by performing solid and liquid simulations using isothermal-isobaric path-integral Monte Carlo. The resulting melting line for atomic hydrogen is higher than previous estimates. There is a small but resolvable decrease in the melting temperature as pressure is increased, which can be attributed to quantum effects.",
author = "Ly, {Kevin K.} and Ceperley, {David M.}",
note = "We thank M. Holzmann and C. Pierleoni for their insights and dicussions on atomic hydrogen and QMC. We also thank M. Morales, as we built upon some of his (unpublished) DFT-PIMD work. K.K.L. thanks Y. Yang, R. Clay, and J. McMahon for their assistance on various practical aspects of this work. This work was supported by the U.S. DOE, Office of Science, BES under Award No. DE-SC0020177. This work utilized computing resources from: Summit, operated by the Oak Ridge Leadership Computing Facility, a DOE Office of Science User Facility supported under Contract No. DE-AC05-00OR22725; Perlmutter, operated by the National Energy Research Scientific Computing Center (NERSC), supported under Contract No. DE-AC02-05CH11231 using NERSC award ALCC-ERCAP0029712; HAL, operated by the National Center for Supercomputing Applications, supported by the NSF's Major Research Instrumentation Program, Grant No. 1725729, as well as the University of Illinois at Urbana-Champaign.",
year = "2025",
month = mar,
day = "1",
doi = "10.1103/PhysRevB.111.104102",
language = "English (US)",
volume = "111",
journal = "Physical Review B",
issn = "2469-9950",
publisher = "American Physical Society",
number = "10",
}