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.
Institute for Electronics, Microelectronics, and Nanotechnology, 59652 Villeneuve d'Ascq, Cedex, France.
Claudio
C
Attaccalite
Sandro
S
Sorella