Polaritons at atomistic resolution on exa-scale parallel resources (POLAR-EXPRESS)
Main funder
Funder's project number: 364671
Funds granted by main funder (€)
- 441 242,00
Funding program
Project timetable
Project start date: 01/01/2025
Project end date: 31/12/2027
Summary
An growing body of experimental evidence suggests that placing a material inside a photonic structure, such as a Fabry-P\'{e}rot micro cavity, plasmonic lattice, or a gap between metal nanoparticles, can change its physico-chemical properties, including exciton or charge transfer distances, lasing thresholds and even reactions. These changes have been attributed to the hybridization of the quantum states of material on the one hand and the confined electromagnetic field in the photonic structure on the other, into polaritons due to the strong light-matter coupling. However, the mechanism by which polaritons can change a material is not yet sufficiently understood to systematically leverage photonic structures for tayloring materials to specific applications. Because the prospect of gaining control over chemistry with photonic structures remains incredibly appealing, theoretical models that can accurately predict the effects of the photonic environment in such structures on the molecular dynamics, are ugently needed to direct experiments towards real-world applications of strong coupling in next-generation opto-electronic devices. We therefore propose to develop and implement a unified and computationally efficient simulation approach to model light and matter at an equal quantum mechanical footing on high-performace computing resources. To achieve our goals, we will combine quantum optics with quantum chemistry to construct atomistic models of materials interacting with the confined electro-magnetic fields of photonic structures, and use molecular dynamics simulations in combination with machine learning to track the dynamics of the strongly coupled light-matter systems at the experimentally relevant time and length scales. To maximize impact, we will work together with leading groups around the globe (Johannes Feist, Mario Barbatti and Arkajit Mandal) to implement these developments in our own open-source molecular dynamics program GROMACS, and use high-performance computing to demonstrate at atomistic resolution how polaritons can enhance light-harvesting, reduce lasing thresholds and control the outcome of photochemical reactions. These findings will be verified experimentally through collaborations with leading groups in the field of polaritonic chemistry (Jaime G\'{o}mez Rivas, Karl B\"{o}rjesson, Konstantios Daskalakis and Jussi Toppari).
