Solids: Computer Modeling

Abstract

We review the role of computer modeling techniques in solid state chemistry. The basic aims and objectives of the field are summarised. We then describe basic aspects of the methodologies both of techniques based on interatomic potentials and electronic structure methods. We consider the range of applicability of each technique. Later sections of the chapter describe recent topical examples including modeling and prediction of crystal structures, simulation of nano‐cluster structures and energies and modeling of reaction mechanisms in heterogeneously catalysed reactions.