Professor Mario Barbatti

Professor Mario Barbatti
Aix Marseille University, CNRS, ICR, Marseille, France
Institut Universitaire de France, Paris, France
Abstract

Perspectives in Mixed Quantum-Classical Dynamics for Modeling Molecular Photoprocesses

Molecular excited electronic states are central to diverse fields, including biology, health, and technology. Upon photoexcitation, these molecules are unequilibrated systems with multiple competing reaction pathways and time evolution from a few picoseconds to microseconds, depending on the processes involved. Moreover, they present highly complex electronic densities and often visit geometric conformations with multireference characters. Mixed quantum-classical nonadiabatic dynamics help characterize these systems by providing insights into the physical-chemical phenomenon, delivering information for the deconvolution of experimental time-resolved data, and predicting properties before and after synthesis. However, these methods face challenges, including developing new functionalities, reliable research protocols, efficient computational methods, integration with experimental analysis, and a balanced description of the electronic correlation between states with different characters. In recent years, my research group has proposed mixed quantum-classical nonadiabatic dynamics methods for treating open quantum systems, systems excited by incoherent light, and zero-point-energy leakage. We also created methodologies for propagating dynamics computing nonadiabatic couplings without wave functions and estimating the temperature of microcanonical quantum systems. I will overview some of these new approaches in this lecture. I will also discuss case studies showing these methods in action.

Mario Barbatti

Mario Barbatti is a professor of theoretical chemistry at the Aix Marseille University in Marseille, France, and a senior member of the Institute Universitaire de France. He is an expert on developing and applying mixed quantum-classical dynamics to study molecular excited states and the leading developer of the Newton-X software platform. Among his main contributions, Barbatti delivered the first comprehensive map of the internal conversion channels of isolated nucleobases, explained how UV irradiation can generate nucleobases out of inorganic components, and discovered a new internal conversion mechanism involving solvent chromophore interactions. Barbatti held a chair of excellence A*Midex at the Aix Marseille University between 2015 and 2019. In 2019, he was awarded a European Research Council advanced grant; in 2021, he was elected a member of the European Academy of Sciences.

Hosted by Professor Don Truhlar