Stable liquid hydrogen at high pressure by a novel ab initio molecular-dynamics calculation (Articolo in rivista)

Type
Label
  • Stable liquid hydrogen at high pressure by a novel ab initio molecular-dynamics calculation (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Alternative label
  • Attaccalite, C; Sorella, S (2008)
    Stable liquid hydrogen at high pressure by a novel ab initio molecular-dynamics calculation
    in Physical review letters (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Attaccalite, C; Sorella, S (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 100 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • \"Inst Elect Microelect & Nanotechnol, F-59652 Villeneuve Dascq, France; [Attaccalite, Claudio] European Theoret Spect Facil, San Sebastian 20018, Spain; [Sorella, Sandro] SISSA, Democritos Natl Simulat Ctr, Trieste, Italy (literal)
Titolo
  • Stable liquid hydrogen at high pressure by a novel ab initio molecular-dynamics calculation (literal)
Abstract
  • We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: (i) the forces are computed with finite and small variance, which allows the simulation of a large number of atoms, (ii) the statistical noise corresponding to the forces is used to drive the dynamics at finite temperature by means of an appropriate Langevin dynamics. A first application to the high-density phase of hydrogen is given, supporting the stability of the liquid phase at similar or equal to 300 GPa and similar or equal to 400 K. (literal)
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