Theory and Modelling for the Nanoscale: The $$spds$$ * Tight Binding Approach

Abstract

The potential of the extended-basis tight binding method for quantitative modelling in nanosciences is discussed and illustrated with various examples. We insist on the method’s ability to account for atomistic symmetries and to treat all the energy scales of electronic structures (from sub-meV quantities such as spin splittings to full-band properties like the optical index) using a single set of material parameters.