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Updated: Jul 6, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Multiscale modeling of electronic excitations in branched conjugated molecules using an exciton scattering approach
Chao Wu1, Sergey V Malinin, Sergei Tretiak
1Department of Chemistry, Wayne State University, 5101 Cass Avenue, Detroit, Michigan 48202, USA.
Abstract:
The exciton scattering (ES) approach attributes excited electronic states in quasi-1D branched polymer molecules to standing waves of quantum quasiparticles (excitons) scattered at the molecular vertices. We extract their dispersion and frequency-dependent scattering matrices at termini, ortho, and meta joints for pi-conjugated phenylacetylene-based molecules from atomistic time-dependent density-functional theory (TD DFT) calculations. This allows electronic spectra for any structure of arbitrary size within the considered molecular family to be obtained with negligible numerical effort. The agreement is within 10-20 meV for all test cases, when comparing the ES results with the reference TD DFT calculations.
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