Melting curves of atomic hydrogen and deuterium calculated using path-integral Monte Carlo

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.

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Publication Details

Journal
Physical review. B./Physical review. B
Published
2025-03-06
DOI
https://doi.org/10.1103/physrevb.111.104102
Citations
2
Primary Topic
Advanced Chemical Physics Studies
Type
article
Field-Weighted Citation Impact
2.49

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article

Melting curves of atomic hydrogen and deuterium calculated using path-integral Monte Carlo

David M. Ceperley, Kevin K. Ly
2 citations
Physical review. B./Physical review. B
Advanced Chemical Physics Studies
2.49
article

Melting curves of atomic hydrogen and deuterium calculated using path-integral Monte Carlo

David M. Ceperley, Kevin K. Ly
article en
2 citations

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.

Physical review. B./Physical review. BVol. 111(10)
University of Illinois Urbana-Champaign (US)
U.S. Department of Energy, National Energy Research Scientific Computing Center
Openalex Percentile: Top 13%
Advanced Chemical Physics Studies
2.49
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