Stable Liquid Hydrogen at High Pressure by a Novel <em>Ab Initio </em>Molecular-Dynamics Calculation
Physical Review Letters 100, 114501 (2008)
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 
300 GPa and 400 K.