Wavefunction embedding methods for the study of renewable energy catalysis

Abstract

The use of computational methods for the study of renewable energy catalysis faces important challenges from the perspective of electronic structure theory. Interesting catalysts typically exhibit both large system sizes and subtle electronic structures, often involving transition metal complexes with strong multi- ref. character. To address these challenges, we develop quantum embedding methods to leverage the efficiency of d. functional theory (DFT) methods and the accuracy of rigorous wavefunction theory (WFT) methods (such as CCSD(T) or MRCI) . This approach provides a promising and straightforward tool for the investigation of inorg. reactions and the rational design of new catalysts, creating new opportunities for collaboration between theory and expt. In the talk, we will illustrate these connections by describing recent studies of inorg. catalysis reactions assocd. with solar energy conversion, including a new class of cobalt- based hydrogen- evolution catalysts.

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