Our paper on Multi-scale molecular dynamics simulations of enhanced energy transfer in organic molecules under strong coupling has been published in Nature Communications!

Understanding exciton transport under strong light-matter coupling is crucial for designing molecule-cavity systems for applications in quantum information, photochemistry, and optoelectronics. In this work, we developed multi-scale molecular dynamics simulations that combine a non-adiabatic quantum treatment of electronic degrees of freedom with a classical description of nuclear motion and a continuum description of photon modes.

Our simulations reveal that polariton propagation is limited by the cavity lifetime and appears diffusive due to reversible population transfers between polaritonic states (which propagate ballistically) and dark states (which are stationary). Furthermore, because long-lived dark states transiently trap the excitation, propagation is observed on timescales beyond the intrinsic polariton lifetime.

These insights not only help interpret experimental observations but also pave the way towards rational design of molecule-cavity systems for coherent exciton transport.

This work was led in our group by Ruth H. Tichauer and performed in collaboration with Ilia Sokolovskii and Gerrit Groenhof (University of Jyväskylä).