title: 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.
authors.affiliation: 1] SISSA-International School for Advanced Studies, Via Bonomea 265, Trieste 34136, Italy [2] Democritos Simulation Center CNR-IOM Istituto Officina dei Materiali, Via Bonomea 265, Trieste 34136, Italy.
authors.forename: Guglielmo
authors.initials: G
authors.lastname: Mazzola
authors.affiliation: 1] Computational Materials Science Research Team, RIKEN Advanced Institute for Computational Science (AICS), Kobe, Hyogo 650-0047, Japan [2] Computational Condensed Matter Physics Laboratory, RIKEN, Wako, Saitama 351-0198, Japan [3] Computational Quantum Matter Research Team, RIKEN Center for Emergent Matter Science (CEMS), Wako, Saitama 351-0198, Japan.
authors.forename: Seiji
authors.initials: S
authors.lastname: Yunoki
authors.affiliation: 1] SISSA-International School for Advanced Studies, Via Bonomea 265, Trieste 34136, Italy [2] Democritos Simulation Center CNR-IOM Istituto Officina dei Materiali, Via Bonomea 265, Trieste 34136, Italy [3] Computational Materials Science Research Team, RIKEN Advanced Institute for Computational Science (AICS), Kobe, Hyogo 650-0047, Japan.
authors.forename: Sandro
authors.initials: S
authors.lastname: Sorella
mesh_terms: D000465:Algorithms; D006859:Hydrogen / Q000737:chemistry*; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method; D044367:Phase Transition; D011312:Pressure; D011789:Quantum Theory; D013696:Temperature; D013816:Thermodynamics
chemical_list: D006859:Hydrogen