The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular dynamics based on the quantum Monte Carlo method, which can describe accurately the electronic correlation and treat a large number of hydrogen atoms, allowing a realistic and reliable prediction of thermodynamic properties. We find that the molecular liquid phase is unexpectedly stable, and the transition towards a fully atomic liquid phase occurs at much higher pressure than previously believed. The old standing problem of low-temperature atomization is, therefore, still far from experimental reach.

Unexpectedly high pressure for molecular dissociation in liquid hydrogen by electronic simulation / Mazzola, Guglielmo; Yunoki, Seiji; Sorella, Sandro. - In: NATURE COMMUNICATIONS. - ISSN 2041-1723. - 5:(2014), pp. 3487.1-3487.6. [10.1038/ncomms4487]

Unexpectedly high pressure for molecular dissociation in liquid hydrogen by electronic simulation

Mazzola, Guglielmo;Yunoki, Seiji;Sorella, Sandro
2014-01-01

Abstract

The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular dynamics based on the quantum Monte Carlo method, which can describe accurately the electronic correlation and treat a large number of hydrogen atoms, allowing a realistic and reliable prediction of thermodynamic properties. We find that the molecular liquid phase is unexpectedly stable, and the transition towards a fully atomic liquid phase occurs at much higher pressure than previously believed. The old standing problem of low-temperature atomization is, therefore, still far from experimental reach.
2014
5
1
6
3487
10.1038/ncomms4487
https://arxiv.org/abs/1404.5471
Mazzola, Guglielmo; Yunoki, Seiji; Sorella, Sandro
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/17209
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