Pan, L. S.; Wu, X. H.; Xu, D.; Lu, C.; Lee, H. P. - In: The European Physical Journal B - Condensed Matter and … 52 (2006) 2, pp. 155-162
A new handshake scheme is presented for tight-binding (TB) and molecular dynamics (MD) for multi-scale simulation of covalent crystals. In the present scheme, when calculating the forces on MD atoms in the handshake region, the TB atoms in close proximity to the MD atoms are treated as MD...