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Updated: Aug 18, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Charge transfer driven by electron correlation: a non-Dyson propagator approach
Holger Hennig1, Jörg Breidbach, Lorenz S Cederbaum
1Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany. holger.hennig@tv.pci.uni-heidelberg.de
Abstract:
A hole charge created in a molecular system, for instance, by ionization, can migrate through the system solely driven by electron correlation. This charge transfer due to electron correlation is referred to as charge migration. We introduce in this work a new ab initio method analyzing charge migration due to electron correlation in molecules. This method, a third-order "non-Dyson" propagator approach, aims in the long run, in particular, at the calculation of charge migration in relatively large molecules such as oligopeptides. First results of the new non-Dyson method are compared with a previously used propagator approach.
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