Kimika Teorikoa Seminar: Analysis of Local Descriptors of Dynamic and Nondynamic Correlation

Correlation, and the distinction between Dynamic and Nondynamic flavors of it, is key to assess the correct design
of electronic calculations. Many tools have already been constructed to classify globally chemical systems by looking at its correlation, but so far few methods have been proposed to understand correlation at local points of space. We analyze the theoretical justification and performance under different regimes of two local correlation descriptors: the Dynamic Correlation Indicator (ID), by employing orbital occupations, and the On-Top Ratio, that uses the On-Top Pair Density. In this work, we compare these descriptors and assess their relative strengths and limitations for characterizing local correlation effects, that can be employed to improve hybrid methods such as MCPDFT.