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 Karl Franzens University Graz

Graz University of Technology 

Embedded many-body perturbation theory for the electronic properties of organic systems
Xavier Blase
Institut Néel, CNRS, Grenoble, France
16:15 - 17:15 Tuesday 15 June 2021 KFU - Online

Video: https://unimeet.uni-graz.at/b/pus-von-6fm-19m

Many-body perturbation theories, such as the GW and Bethe-Salpeter formalisms, have become a tool of choice in solid-state physics for studying the optoelectronic properties of crystals. Difficulties arise when attempting to explore with such techniques extended disordered systems : periodic boundary conditions cannot be used while the importance of long-range electrostatic and dielectric effects preclude the quantum chemistry approach of considering isolated molecules in the gas phase. We will present recent developments along the line of embedded, or QM/MM, formalisms [1,2] allowing to perform accurate many-body calculations for the optoelectronic properties of organic systems immersed in complex electrostatic and dielectric environments. Applications to the study of the elusive doping mechanisms in organic semiconductors will be presented [3].

[1] "The Bethe-Salpeter Formalism with Polarisable Continuum Embedding: Reconciling Linear-Response and State-Specific Features", Ivan Duchemin, Ciro Achille Guido, Denis Jacquemin and Xavier Blase, Chem. Sci., 9, 4430 (2018).
[2] "Combining the Many-Body GW Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids", J. Li, G. D'Avino, I. Duchemin, D. Beljonne, and X. Blase, J. Phys. Chem. Lett. 7, 2814 (2016).
[3] "Correlated electron-hole mechanism for molecular doping in organic semiconductors", Jing Li, Gabriele D'Avino, Anton Pershin, Denis Jacquemin, Ivan Duchemin, David Beljonne, Xavier Blase, Phys. Rev. Materials 1, 025602 (2017).