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arxiv: 1404.5471 · v1 · pith:YYYDXOKZnew · submitted 2014-04-22 · ⚛️ physics.chem-ph · cond-mat.mtrl-sci

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

classification ⚛️ physics.chem-ph cond-mat.mtrl-sci
keywords hydrogenliquidmolecularphasepressureelectronicexperimentalhigh
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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 roperties. 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.

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