Melting curves of atomic hydrogen and deuterium calculated using path-integral Monte Carlo
We calculate the melting lines 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.
Authors
- David M. Ceperley (ORCID: https://orcid.org/0000-0001-5082-6271)
- Kevin K. Ly
Institutions
- University of Illinois Urbana-Champaign (US)
Publication Details
- Journal
- Physical review. B./Physical review. B
- Published
- 2025-03-06
- DOI
- https://doi.org/10.1103/physrevb.111.104102
- Citations
- 2
- Primary Topic
- Advanced Chemical Physics Studies
- Type
- article
- Field-Weighted Citation Impact
- 2.49
Funders
- U.S. Department of Energy
- National Energy Research Scientific Computing Center