It was shown that existing classical potentials were not suitable for calculating the energy of realistic atomic processes. A new potential was presented which was especially suited for the simulation of processes in a diamond cubic lattice rather than in the high-energy bulk structures of Si. The potential was based upon a very large quantum mechanical data base. It consisted of 2-body and 3-body terms with short-range separable forms, and accurately reproduced the energy surface for atomic exchanges in Si. It was thus ideally suited to the molecular dynamics simulation of atomic processes in this material.

E.Kaxiras, K.C.Pandey: Physical Review B, 1988, 38[17], 12736-9