A novel molecular dynamics approach to large semiconductor systems

We review the main features of a recently proposed molecular dynamics method in which quantum mechanical calculations are embedded in a classical force model within a unified scheme free of boundary region and transferability problems. The scheme is based on the idea of augmenting a parametrized analytic force model by incorporating in it the quantum mechanical information necessary to compute accurate trajectories. This is achieved through a suitable fitting procedure in which the parameters of a classical inter-atomic force field are adjusted at run time to reproduce high-accuracy results which are computed separately on system subsets by tight-binding or DFT-based "black box" computing engines. (c) 2006 Elsevier B.V. All rights reserved