Melting of atomic hydrogen and deuterium with path-integral Monte Carlo
Fuente:
arXiv
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866914959971057664 |
|---|---|
| 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 |