Melting of atomic hydrogen and deuterium with path-integral Monte Carlo

2024/09/28 by Kevin K. Ly, David M. Ceperley, Ly, Kevin K. +1
Chemical Engineering · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #FOS: Physical sciences #Gas Dynamics and Kinetic Theory #Materials Science (cond-mat.mtrl-sci)

paper · pdf · doi:10.48550/arxiv.2409.19484

openalex publication_date 2024/09/28 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01

Abstract

We calculate the melting line 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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