Stable liquid hydrogen at high pressure by a novel Ab initio molecular-dynamics calculation.
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 approximately 300 GPa and approximately 400 K.
Attaccalite
Claudio
C
Institute for Electronics, Microelectronics, and Nanotechnology, 59652 Villeneuve d'Ascq, Cedex, France.
Sorella
Sandro
S