| Literature DB >> 18517790 |
Claudio Attaccalite1, Sandro Sorella.
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 approximately 300 GPa and approximately 400 K.Entities:
Year: 2008 PMID: 18517790 DOI: 10.1103/PhysRevLett.100.114501
Source DB: PubMed Journal: Phys Rev Lett ISSN: 0031-9007 Impact factor: 9.161