Seminarium "Modeling of Complex Systems"

Theoretical modeling of very slow nonadiabatic processes, occurring onnanosecond and longer timescales, remains challenging due to theextremely high computational cost, placing them beyond the reach oftraditional real-time nonadiabatic dynamics propagation methods. At thesame time, while reaction-rate theories of varying complexity cansometimes be used to estimate relevant timescales, they often struggleto describe processes in which vibronic and other out-of-equilibriumstructural effects play an essential role.Recently, our group has developed a new nonadiabatic molecular dynamicsscheme designed to describe long-time photophysical processes – such asinternal conversion, intersystem crossing, reverse intersystem crossing,and fluorescence – within a unified framework based on the classicalpath approximation (CPA). The approach combines finite-temperaturequantum-classical molecular dynamics using cost-efficientelectronic-structure methods with higher-level molecular propertysampling and classical stochastic-matrix probability propagation. Whileoriginally motivated by the complex excited-state behavior ofmultiresonance TADF emitters, the method proves applicable more broadlyto photoinduced charge-carrier dissociation and migration in selectedorganic photovoltaic systems. In this seminar, I will discuss thetheoretical foundations of the approach, its range of applicability, andillustrative examples from both light-emission andsolar-energy-conversion contexts.

The seminar will be held in hybrid mode: in room 1.40 (FUW, Pasteura 5).During the seminar the coffee and cakes are provided. Join Zoom Meetinghttps://uw-edu-pl.zoom.us/j/96378632993?pwd=MVgdPR80oKaE4pjLufb2NCtg6ql4Ax.1Meeting ID: 963 7863 2993Passcode: 569551