First principles approaches to strong light-matter coupling

In recent years, research at the interface of chemistry, material science, and quantum optics has surged, now opens new possibilities to study strong light-matter interactions at different limits [1,2]. In this new regime, correlated electron, nuclear and photon interactions have to be treated on the same quantized footing [3] and towards this overarching goal, we have introduced a general time-dependent density-functional theory.

In this talk, we review recent developments and show how collective Rabi splitting under strong light-matter coupling emerges for CO₂ molecules in optical cavities. Further, we use this novel framework to study how the potential-energy surfaces (PES) of a CO bond stretching in an ensemble of Formaldehyde molecules is modified under collective strong-light matter coupling, demonstrating the novel abilities to alter and open new chemical reaction pathways as well as to create new hybrid states of light and matter in this regime [4].

[1] J. Flick, N. Rivera, P. Narang, Nanophotonics 7(9), 1479 (2018).
[2] F. Benz et al., Science, 354 6313, 726-729 (2016).
[3] J. Flick, P. Narang, Phys. Rev. Lett. 121, 113002 (2018).
[4] J. Flick, A. Winniki, P. Narang (in preparation) (2018).