In catalysis, the electronic structure of the catalyst material often plays a crucial role in determining its reactivity and selectivity. Traditional methods, such as Density Functional Theory (DFT), sometimes fail to accurately describe systems with strong electron correlations. DMFT, on the other hand, can capture these strong correlations, providing more accurate insights into the electronic properties of catalytic materials. This can lead to a better understanding of reaction mechanisms and the design of more efficient catalysts.
