Theoretical Methods

The computational simulation of chemical reactions in heterogeneous catalysis using first-principles techniques requires a theoretical framework that is able to describe a wide range of electronic interactions. Electronic screening in the metallic catalyst is as important as exchange interactions in molecular species and the corresponding gas phase barriers. To devise such a theoretical framework, the electronic structure methods sub-group develops new meta and hybrid exchange-correlation functionals by fitting the functional form against higher level of theory and experimental benchmark data. A particular emphasis is also placed on inclusion of van-der-Waals interaction terms. Using Bayesian statistics, the semi-empirical approach to exchange-correlation functional development enables uncertainty estimation of the computed reaction energies.