(De)localization dynamics of molecular excitons: comparison of mixed quantum-classical and fully quantum treatments
Evgenii Titov, Tristan Kopp, Joscha Hoche, Alexander Humeniuk, Roland Mitrić
Abstract
fully quantum). Here, we relate different views on exciton (de)localization. For this purpose, we perform molecular surface hopping simulations on several tetracene dimers differing by a magnitude of exciton coupling and carry out quantum dynamical as well as surface hopping calculations on a relevant model system. The molecular surface hopping simulations are done using efficient long-range corrected time-dependent density functional tight binding electronic structure method, allowing us to gain insight into different regimes of exciton dynamics in the studied systems.
Topics & Concepts
Surface hoppingExcitonDiabaticQuantumPhysicsQuantum dynamicsBiexcitonMolecular dynamicsStatistical physicsQuantum mechanicsChemistryAdiabatic processSpectroscopy and Quantum Chemical StudiesPhotoreceptor and optogenetics researchPhotosynthetic Processes and Mechanisms