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| Natura: | Preprint |
| Pubblicazione: |
2024
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| Soggetti: | |
| Accesso online: | https://arxiv.org/abs/2409.19484 |
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| _version_ | 1866914959971057664 |
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| author | Ly, Kevin K. Ceperley, David M. |
| author_facet | Ly, Kevin K. Ceperley, David M. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_19484 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Melting of atomic hydrogen and deuterium with path-integral Monte Carlo Ly, Kevin K. Ceperley, David M. Materials Science 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. |
| title | Melting of atomic hydrogen and deuterium with path-integral Monte Carlo |
| topic | Materials Science |
| url | https://arxiv.org/abs/2409.19484 |