Stable solid molecular hydrogen above 900K from a machine-learned potential trained with diffusion Quantum Monte Carlo

Carlo Pierleoni; David M. Ceperley; Hongwei Niu; Markus Holzmann; Scott Jensen; Yubo Yang

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arxiv 2209.00658 v2 pith:JGWVRQVT submitted 2022-09-01 cond-mat.mtrl-sci physics.comp-ph

Stable solid molecular hydrogen above 900K from a machine-learned potential trained with diffusion Quantum Monte Carlo

Hongwei Niu , Yubo Yang , Scott Jensen , Markus Holzmann , Carlo Pierleoni , David M. Ceperley This is my paper

classification cond-mat.mtrl-sci physics.comp-ph

keywords moleculartemperaturecarlofmmm-4hydrogenlinemachine-learnedmonte

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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 C2/c-24 phases, we find two new stable phases both with molecular centers in the Fmmm-4 structure, separated by a molecular orientation transition with temperature. The high temperature isotropic Fmmm-4 phase has a reentrant melting line with a maximum at higher temperature (1450K at 150GPa) than previously estimated and crosses the liquid-liquid transition line around 1200K and 200GPa.

Stable solid molecular hydrogen above 900K from a machine-learned potential trained with diffusion Quantum Monte Carlo

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