In recent years, research at the interface between chemistry, material science, condensed matter physics, and quantum optics has emerged, opening new pathways to control properties of chemical systems using quantum light. In this new field of QED chemistry, or polaritonic chemistry, light and matter lose their identities in the strong coupling limit and novel hybridized states of light and matter are formed, e.g., molecular polaritons, plasmon-polaritons, exciton-polaritons or vibrational-polaritons and others will emerge. Those new light-matter hybridized states provide novel ground for designing a wealth of new functional materials.
We describe these systems using an unified exact ab-initio density-functional framework (quantum-electrodynamical density-functional theory (QEDFT)), where light and matter degrees of freedom can be treated on the same quantized footing.
Our work includes methods development on QEDFT, such as adding new capabilities to the framework, e.g. extensions to vibrational strong coupling, multiscale modelling and new exchange-correlation functionals for both electronic/ionic and light matter sectors. We also study the effects of strong light-matter coupling on chemical reactions, topology and Berry phases, spectroscopy, electron-phonon and anharmonic phonon-phonon interactions.
- J. Bonini, J. Flick. Ab initio linear-response approach to virbo-polaritons in the cavity Born-Oppenheimer approximation. arXiv: 2108.11564 (2021)
- C. Schäfer, J. Flick, E. Ronca, P. Narang, A. Rubio. Shining Light on the Microscopic Resonant Mechanism Responsible for Cavity-Mediated Chemical Reactivity. arXiv: 2104.12429 (2021)
- D. Siedler, C. Schaefer, M. Ruggenthaler, A. Rubio. Polaritonic Chemistry: Collective Strong Coupling Implies Strong Local Modification of Chemical Properties. The journal of physical chemistry letters 12 (1), 508-516 (2020)