Stable Solid Molecular Hydrogen above 900 K from a Machine-Learned Potential Trained with Diffusion Quantum Monte Carlo

We survey the phase diagram of high-pressure molecular hydrogen with path integral molecular dynamics using a machine-learned interatomic potential trained with quantum Monte Carlo forces and energies. Besides the HCP and 𝐶⁢2/𝑐−24 phases, we find two new stable phases both with molecular centers in the 𝐹⁢𝑚⁢𝑚⁢𝑚−4 structure, separated by a molecular orientation transition with temperature. The high temperature isotropic 𝐹⁢𝑚⁢𝑚⁢𝑚−4 phase has a reentrant melting line with a maximum at higher temperature (1450 K at 150 GPa) than previously estimated and crosses the liquid-liquid transition line around 1200 K and 200 GPa.

arXiv: 2209.00658