Generating Transferable Tight-Binding Parameters: Application to Silicon

We present a novel method of obtaining transferable tight-binding parameters. The method is applied to Si and new parameters extracted by rescaling the energy functional in a physically transparent manner. Self-consistency is approximated within the tight-binding model by enforcing atomic charge neutrality using a simple algorithm. Results for bulk Si and Si clusters are presented and are seen to agree well with results from accurate ab initio calculations.

Hali tarjima qilinmagan