Gap engineering using Hellmann-Feynmann forces: method and applications*

Materials with optimized band gap are needed in many specialized applications. In this talk, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates that yield desired electronic density of states. Using tight-binding models, we show that this approach may be used to arrive at electronically designed models of amorphous silicon and carbon. We provide a simple recipe to include {\it a priori} electronic information in the formation of computer models of materials, and prove that this information may have profound structural consequences. We'll briefly discuss implementation of the method in ab-initio molecular dynamics simulations and highlight the latest feats of the method ranging from modeling amorphous semi-conducting materials to understanding the structure and properties of memory materials.