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

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.

journal_name

Nat Commun

journal_title

Nature communications

authors

Mazzola G,Yunoki S,Sorella S

doi

10.1038/ncomms4487

subject

Has Abstract

pub_date

2014-03-19 00:00:00

pages

3487

issn

2041-1723

pii

ncomms4487

journal_volume

5

pub_type

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