Stable liquid Hydrogen at high pressure by a novel ab-initio molecular dynamics

Details Stable liquid Hydrogen at high pressure by a novel ab-initio molecular dynamics Stable liquid Hydrogen at high pressure by a novel ab-initio molecular dynamics

2008-02-10

arxiv.org/abs/0802.1316v1

Physics

Condensed Matter

Strongly Correlated Electrons

accepted for publication in Phys. Rev. Letters

Scientific paper

10.1103/PhysRevLett.100.114501

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 \simeq 300GPa and \simeq 400K.

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