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arXiv · 2409.19484

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

Kevin K. Ly·David M. Ceperley
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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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Kevin K. Ly, David M. Ceperley. 2024-09-28. Melting of atomic hydrogen and deuterium with path-integral Monte Carlo. https://arxiv.org/abs/2409.19484

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