Some recent advances of information-theoretic approach in density functional theory

We have witnessed a recent surge in the development and application of the information-theoretic approach in density functional theory. In this article, by focusing on our own work in recent years, we highlight its theoretical framework, including four representations, three principles and two identities, illustrate four examples of its applications in determining electrophilicity, nucleophilicity, regioselectivity and stereoselectivity, and then overview a few advances in the recent literature such as topological analysis, energetic information, excited states and machine learning. We conclude by providing a few remarks about its future developments and possible applications.

Graphical abstract

Strong linear correlations of experimental scales of electriphilicity and nucleophilicity with theoretical quantities such as information gain and Hirshfeld charge from information-theoretic approach were showcases.