2007/03/30 by Sandro Sorella, Sorella, Sandro, Claudio Attaccalite +1
Physics and Astronomy · #FOS: Physical sciences #Other Condensed Matter (cond-mat.other) #Strongly Correlated Electrons (cond-mat.str-el) #cond-mat.other #cond-mat.str-el
paper · pdf · doi:10.48550/arxiv.cond-mat/0703800
4 pages
arxiv created 2007/03/30 · arxiv updated 2009/12/01
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 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 friction matrix. A first application to the high-density phase of Hydrogen is given, supporting the stability of the liquid phase at = 300GP a and = 400K.