NOTsoQUANTUM: Realistic simulations of polaritonic chemistry

Polaritonic chemistry is an emerging field aiming to manipulate chemical dynamics and reactivity as well as material properties through the formation of polaritons.

These are hybrid light-matter states emerging from the interaction between molecular transitions and confined light modes, leading to unique properties in the so-called strong coupling (SC) regime.

Recent investigations have demonstrated several examples where polaritonic states prove beneficial to a variety of distinct processes, including the modification of nonadiabatic dynamics and molecular photophysical processes.

Despite all the efforts placed into understanding how polaritons affect these processes, many unanswered questions still remain in the field.

At the present time, the only way to achieve a deeper understanding on how to control the effect of polaritons in chemistry and predict new phenomena is to have a physically sound, accurate and low-cost methodology capable of including all key ingredients responsible for the formation of polaritons, while describing the dynamics of the light and matter entities on an equal footing.

Such a framework remains to be explored, and this proposal precisely aims at developing the necessary methodology and simulate a realistic setup of molecular polaritons.

The outcomes of this proposal will provide insight on the manipulation of chemical dynamics in polaritonic chemistry and additionally predict plausible modifications of photophysical processes.

This will be possible by extending the Ehrenfest+R approach, a promising method for the simulation of coupled photon-molecular dynamics, to SC situations.

Taking advantage of its ability to recover quantum effects of light-matter interactions with semiclassical dynamics, we will follow a “NOTsoQUANTUM” approach that will allow for feasible simulations which would otherwise be prohibitive with a full quantum description of both light and matter.