Faculty Profile of Giovanni Li Manni

The research conducted by our group focuses on the development of advanced electronic structure theory for studying the complex magnetic, optical and catalytic properties of mono- and polynuclear transition metal clusters. Our work extends to the investigation of biological and biomimetic materials, as well as cluster models of crystals with increasing size and electronic complexity. Spin is the centerpiece of our research. Utilizing stochastic multiconfigurational methods, perturbation theory, and Multiconfiguration Pair-Density Functional Theory (MC-PDFT), we address open questions regarding their ground, excited, and transition states. For instance, we employ Stochastic-CASSCF, perturbation theory, and MC-PDFT to resolve the low-energy states of FeS cubanes, active in the nitrogen fixation process and the Co3ErO4 cubane, which serves as a biomimetic analog of the CaMn4O5 cluster in photosystem II, active towards the water splitting reaction. Our simulations provide valuable insights into the magnetic interactions across the metal centers, and predictions of the magnetic susceptibility at variable temperature. Additionally, we utilize metaheuristics, such as genetic algorithms and machine learning strategies, to enhance the efficiency of our electronic structure methods and to deepen our understanding of the magnetic properties of these systems.