QED Theory for Controlling the Molecule-Cavity Interaction: From Solvable Analytical Models to Realistic Ones

The study of the interactions of chemical systems in a cavity and the ability to control the reactions inside the cavities become an evolving and hot field of research. Despite that, there is still a significant gap between experiment and theory. Herein, we aim to bridge this gap by starting with the analysis of solvable analytical models for reactions inside a cavity, then continuing to realistic models for many molecules inside a single mode and in a multimode cavity. In addition, we investigate different ways to control the strength of the molecule-cavity coupling term, which in turn allows controlling chemical reactions. Our analysis can benefit the development of ab initio computational methods to simulate molecular systems in polariton cavities; in addition, we show how to parameterize the model Hamiltonians in order to simulate a specific molecular system. Finally, we demonstrate the possibility of achieving isomerization, in case it is prohibited out of the cavity, by placing the reaction inside a cavity.