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.
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Grillo, M., Andzelm, J., Govind, N., Fitzgerald, G., Stark, K. 10. Computational Materials Science with Materials Studio\(^{\rlap{\LARGE\(\circ\)}\,\hskip.5pt\raise3pt\hbox{\tiny\rm R}}\,\): Applications in Catalysis. In: Hergert, W., Däne, M., Ernst, A. (eds) Computational Materials Science. Lecture Notes in Physics, vol 642. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-39915-5_10
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DOI: https://doi.org/10.1007/978-3-540-39915-5_10
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