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Séminaire LCP Yi ZHAO (Xiamen University) - mercredi 12 septembre 2018 à 14h


Séminaire LCP Yi ZHAO (Xiamen University) - mercredi 12 septembre 2018 à 14h

Yi ZHAO

State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Xiamen University, China

Mercredi 12 septembre à 14h (salle Magat) :

“Hierarchy of stochastic Schrödinger equation and its applications to carrier quantum dynamics in organic materials”

Résumé
The carriers in organic materials commonly follow hopping-type motions because of strong carrier-phonon interactions. However, they can also present a band-like behaviour in well-performed organic crystals or mixed inorganic-organic materials. Therefore, their dynamics should be described by a unified way covering from band-like to hopping-type motions. Development of such a method for large systems is interesting in theoretical chemistry and still meets a great challenge. Focusing on this problem, we have proposed a time-dependent wavepacket diffusion method. In the method, the effects of carrier-phonon interaction and inter- or intra-molecular electronic couplings are considered as the fluctuations on carrier dynamics. Based on this concept, we have also proposed a rigorous hierarchy of stochastic Schrödinger equation, and the relationship between two methods are built. We further present how to combine electronic structure calculations with these quantum dynamics methods to reveal the carrier dynamics in realistic organic semiconductors, such as exciton energy relaxation and singlet fission.

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