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

Guglielmo Mazzola (), Seiji Yunoki and Sandro Sorella
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Guglielmo Mazzola: SISSA—International School for Advanced Studies
Seiji Yunoki: Computational Materials Science Research Team, RIKEN Advanced Institute for Computational Science (AICS)
Sandro Sorella: SISSA—International School for Advanced Studies

Nature Communications, 2014, vol. 5, issue 1, 1-6

Abstract: 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.

Date: 2014
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DOI: 10.1038/ncomms4487

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