Melting of atomic hydrogen and deuterium with path-integral Monte Carlo
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...
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Zusammenfassung: | 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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DOI: | 10.48550/arxiv.2409.19484 |