Ab initio local-orbital density-functional method for transition metals and semiconductors

I develop an ab initio local-orbital method for transition metals and semiconductors. The method of calculation is based on the non-self-consistent Harris functional version of the local-density approximation. In particular, I use a generalization of the method of Sankey and Niklewski to include d orbitals in the basis set, thus allowing the application to transition;metals. This method is shown to produce excellent results for the band structure of crystalline Al, Si, and Pt (as well as other transition-metal compounds). This method, along with a dynamical quenching algorithm, is employed to study Pt(lll) surface relaxation. The results of the calculations show a slight expansion of the top-layer spacing by 0.8% relative to the bulk spacing, which is in good agreement with experiment.