Burkhard Schmidt (FU)
01.01.2019 – 31.12.2020
This project aims at modeling and simulation of π-conjugated polymer chains for use in photovoltaics. The excitonic energy transport results from a complex interplay of three scales in time and space, the efficient numerical treatment of which necessitates dedicated multiscale approaches. Thus, the chain stretching modes are in the classical regime, while electrons and torsional/bending motions call for quantum dynamics: the high dimensionality is tackled by exploiting analogies of layered multiconfigurational approaches with hierarchical tensor tree formats.
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