Td. Engeness et Ta. Arias, MULTISCALE APPROACH TO DETERMINATION OF THERMAL-PROPERTIES AND CHANGES IN FREE-ENERGY - APPLICATION TO RECONSTRUCTION OF DISLOCATIONS IN SILICON, Physical review letters, 79(16), 1997, pp. 3006-3009
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.