Accurate Ground and Excited State Energetics for Solid Systems

As in addition to spectroscopy, reactivity plays an essential role in understanding the structure and the properties of catalytic active centers, the group shows activity in defining protocols that can deliver accurate energetics in problems similar to those met in solid state catalysis. In a characteristic example it has been recently shown that using the domain-based pair natural orbital local correlation concept (DLPNO-CCSD(T)), allows for ab initio calculations providing reference adsorption energetics at solid surfaces with an accuracy approaching 1 kcal/mol and at affordable computational cost. In a more recent example we have demonstrated that for both organic and inorganic semiconductors the back-transformed Pair Natural Orbital Similarity Transformed Equation of Motion Coupled-Cluster (bt-PNO-STEOM-CCSD) method provides the best agreement with the available experimental values resulting in errors that are on average lower than 0.2 eV.

Representative publications:
Kubas, A.; Berger, D.; Oberhofer, H.; Maganas, D.; Reuter, K.; Neese, F., Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2 (110). The journal of physical chemistry letters 2016, 7, 4207-4212. 

Dittmer, A.; Izsák, R. b.; Neese, F.; Maganas, D., Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory. Inorganic chemistry 2019.

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