Melting of atomic hydrogen and deuterium with path-integral Monte Carlo
Materials Science
2024-10-01 v1
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.
Keywords
Cite
@article{arxiv.2409.19484,
title = {Melting of atomic hydrogen and deuterium with path-integral Monte Carlo},
author = {Kevin K. Ly and David M. Ceperley},
journal= {arXiv preprint arXiv:2409.19484},
year = {2024}
}