10. Computational Materials Science with Materials Studio(rlap{LARGE\(°\)) hskip.5ptraise3pttinyR} : Applications in Catalysis
Abstract
In this article, developments in the primary ab initio quantum mechanics codes (CASTEP and DMol3) to solve critical problems in materials design and catalysis research are reviewed. A novel, general-purpose internal coordinate optimization scheme in DMol3 for periodic systems will be presented. Applications of this robust optimizer to a full range of solid-state systems will be discussed. Furthermore, 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.
- Publication:
-
Computational Materials Science
- Pub Date:
- 2004
- DOI:
- 10.1007/978-3-540-39915-5_10
- Bibcode:
- 2004LNP...642..207G