Multiscale Molecular Dynamics Simulations of Polaritonic Chemistry

When photoactive molecules interact strongly with confined light modes in optical cavities new hybrid light-matter states form, the polaritons. These polaritons are coherent superpositions of excitations of the molecules and of the cavity mode. Because light-matter hybridization can change the potential energy surface with respect to the bare molecules, polaritons are considered a promising paradigm for controlling photochemical reactions. To gain insight into the effects of strong coupling on the reactivity of molecules, we have extended the Tavis-Jaynes-Cummings model into an all-atom hybrid quantum chemistry / molecular mechanics approach, capable of simulating thousands of molecules inside cavities. After presenting our model, we will discuss recent simulations that illustrate how the dynamics and reactivity of large ensembles of molecules are affected by their strong interaction with the confined light modes of the cavity.