MULTISCALE APPROACH TO DETERMINATION OF THERMAL-PROPERTIES AND CHANGES IN FREE-ENERGY - APPLICATION TO RECONSTRUCTION OF DISLOCATIONS IN SILICON

We introduce an approach to exploit the existence of multiple levels o f description of a physical system to radically accelerate the determi nation of thermodynamic quantities. We first give a proof of principle of the method using two empirical interatomic potential functions. We then apply the technique to feed information from an interatomic pote ntial into otherwise inaccessible quantum mechanical tight-binding cal culations of the reconstruction of partial dislocations in silicon at finite temperature. With this approach, comprehensive ab initio studie s at finite temperature will now be possible.