Precise Description of Quantum Phenomena in Chemistry: Applications of the Multi-Configuration Time-Dependent Hartree (MCTDH) Method
Fabien Gatti
Research Professor, CNRS
University of Bourgogne Franche-Comté
Thursday, May 1, 2025
11:00 a.m.
C2-361 (Reading Room)
Abstract: Many molecular processes are now known to be influenced by strong quantum effects involving nuclei. The appropriate theory to describe the corresponding dynamics is molecular quantum dynamics, which is based on solving the Schrödinger equations for the nuclei. These approaches serve as a reference for more approximate methods used to address condensed-phase systems, such as path integral methods or semi-classical methods for non-adiabatic processes in photochemistry. Moreover, they enable the extraction of highly precise experimental data, providing a fine understanding of emerging quantum phenomena in chemical processes. The main challenge lies in the limitation on the size of systems that can be treated. Here, we present several applications of the Multi-Configuration Time-Dependent Hartree (MCTDH) method to the understanding and control of molecular processes involving quantum effects. A particular focus will be placed on full-dimensional spectroscopy of protonated molecules: the bare cation (33D), the extended Zundel cation (51D), and the formation of C-H bonds during the collision of hydrogen atoms on a graphene surface (75D).
Biography: http://www.ismo.u-psud.fr/spip.php?rubrique413&lang=en