A new handshaking of Tight-Binding and Molecular Dynamics in multi-scale simulation

Abstract.

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 atoms. The scheme is thus seamless for calculation of MD atoms. When determining the electronic states of the TB subsystem, instead of the four basic atomic orbitals, hybrid orbitals are employed as bases in TB method and also as representing the action of MD atoms on TB atoms. The present handshaking methodology has several advantages. Firstly, it avoids determining the physical parameters required by introducing a new orbital model. Secondly, the “seam” almost decreases by one order of magnitude compared to that of Silogen model. Thirdly, the whole scheme is stable for dynamic simulation.