报告介绍 | Abstract: Excited state dynamics play key roles in numerous molecular and nanoscale materials designed for energy conversion. Controlling these far-from-equilibrium processes and steering them in desired directions require understanding of material’s dynamical response on the nanometer scale and with fine time resolution. We couple real-time time-dependent density functional theory for the evolution of electrons with non-adiabatic molecular dynamics for atomic motions to model such non-equilibrium response in the time-domain and at the atomistic level. The talk will introduce the simulation methodology [1] and discuss several exciting applications among the broad variety of systems and processes studied in our group [2,3], including metal halide perovskites, transition metal dichalcogenides, semiconducting and metallic quantum dots, metallic and semiconducting films, polymers, molecular crystals, graphene, carbon nanotubes, etc. Photo-induced charge and energy transfer, plasmonic excitations, Auger-type processes, energy losses and charge recombination create many challenges due to qualitative differences between molecular and periodic, and organic and inorganic matter. Our simulations provide a unifying description of quantum dynamics on the nanoscale, characterize the timescales and branching ratios of competing processes, resolve debated issues, and generate theoretical guidelines for development of novel systems. [1] O. V. Prezhdo, “Modeling non-adiabatic dynamics in nanoscale and condensed matter systems”. Acc, Chem. Res. 54, 4239 (2021). 10.1021/acs.accounts.1c00525 [2] W. Li, Y. She, A. S. Vasenko, O. V. Prezhdo, “Ab initio nonadiabatic molecular dynamics of charge carriers in metal halide perovskites”, Nanoscale, 13, 10239-10265 (2021). 10.1039/D1NR01990B [3] L. J. Wang, R. Long. O. V. Prezhdo, “Time-domain ab initio modeling of photoinduced dynamics at nanoscale interfaces”, Ann. Rev. Phys. Chem., 66, 54 (2015). 10.1021/ja408936j
About the speaker: Professor Oleg V Prezhdo is a professor at the University of Southern California. Oleg is the executive editors of <The Journal of Physical Chemistry Letters>. His research focuses on non-adiabatic molecular dynamics and time-dependent density functional theory (TDDFT). He developed machine learning methods to describe excitation dynamics. Oleg has made distinguished contributions to aspects of semi-classical and quantum-classical physics to excitation dynamics in condensed matter and biological systems. His research group focuses on the development of new theoretical models and computational tools aimed at understanding chemical reactivity and energy transfer at a molecular level in complex condensed phase environments. |
