10 Computational Materials Science with Materials Studio : Applications in Catalysis

In this article, developments in the primary ab initio quantum mechan- ics codes (CASTEP and DMol 3 ) to solve critical problems in materials design and catalysis research are reviewed. A novel, general-purpose internal coordinate opti- mization scheme in DMol 3 for periodic systems will be presented. Applications of this robust optimizer to a full range of solid-state systems will be discussed. Fur- thermore, the implementation of a transition state confirmation algorithm based on the nudged elastic band method to validate a transition state by connecting it to the proper reactant and product is explained.