AA2 – Materials, Light, Devices



Excitonic energy transport in conjugated polymer chains

Project Heads

Rupert Klein

Project Members

Burkhard Schmidt (FU) 

Project Duration

01.01.2019 – 31.12.2020

Located at

FU Berlin


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.

Selected Publications

  • B. Schmidt, R. Klein, L. Cancissu Araujo:
    WavePacket: A Matlab package for numerical quantum dynamics. III: Quantum-classical simulations and surface hopping trajectories.
    Journal of Computational Chemistry 40 (30), 2677-2688 (2019)
  • F. Henneke, L. Lin, C. Vorwerk, C. Draxl, R. Klein, C. Yang:
    Fast optical absorption spectra calculations for periodic solid state systems.
    Preprint available at arXiv:1907.02827

Selected Pictures

Excitonic energy transport
Model of excitonic energy transport in organic semi-conductors represented by a one-dimensional solid or a polymer chain. In a photovoltaic cell one of the sites gets excited by light, and the subsequent transport of the exciton interacts with the vibrational motion in the chain.

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