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

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. Studying the high pressure phase diagram of hydrogen experimentally or by simulations presents significant challenges. Here, the authors apply a combined molecular dynamics and many-body quantum Monte Carlo approach, finding that the molecular liquid phase is stable at higher pressures than previously believed.