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Monday, July 02, 2018
3:00 PM - 4:00 PM
CNLS Conference Room (TA-3, Bldg 1690)


Excited states and their dynamics in complex molecular systems: insights from many-body Green's function theory

Bjoern Baumeier
TU Eidhoven

The dynamics of electronic excitations fundamentally determines the functionality of molecular materials in many practical applications, ranging from bio-molecular sensing, to catalysis in solar fuels productions for sustainable energy, and consumer-market organic electronics. Most, if not all, interesting systems exhibit at least partially disordered morphologies. Electronic excitations are therefore not only influenced by the chemical structure of individual building blocks but also by local conformations and mesoscale order. Computer simulation of such excitations thus poses a true multiscale challenge linking sub-nm to micrometer scales [1]. In my talk, I will present a hybrid QM/MM methodology based on Many-Body Greenís Functions Theory (GW-BSE) to determine electronic excitations of molecular materials in complex morphologies [2]. I will outline the ideas and ingredients of our simulation approach and illustrate the challenges involved in it using recent work on poly para phenylene ethynylenes (poly-PPE), thin films of -MADN, and fluorescence spectroscopy of dye-membrane systems. [1] Nat. Mater. 14, 434 (2015) [2] J. Chem. Theory Comput. 10, 3104 (2014)

Host: Christoph Junghans