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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 40: Hybrid, Organic and Perovskite Optoelectronics and Photovoltaics IV

CPP 40.3: Vortrag

Mittwoch, 11. März 2026, 17:30–17:45, ZEU/LICH

Consistency of Electron-Vibrational Coupling Across Methods? A Comparative Study — •Maximilian F. X. Dorfner, Konrand Merkel, and Frank Ortmann — Department of Chemistry, TUM School of Natural Sciences, and Atomistic Modeling Center, Munich Data Science Institute, Technical University of Munich, München, Germany

Characterizing electron-vibrational interaction in materials is a non-trivial theoretical task, owing to the differing definitions of coupling constants and the variety of available methods for computing these. This diversity naturally raises questions about the consistency and reliability of the methods used and their interrelation.

To address this issue, this contribution presents a systematic comparison of electron-vibrational coupling calculations. We summarize our findings on the relationship between density functional theory approaches and quasi-particle methods [1], study the influence of different exchange and correlation functionals, and investigate the impact of various ab initio methodologies [2] on the resulting electron-vibrational coupling constants.

Our findings provide guidelines and data for validating methodologies and estimating theoretical errors in coupling constant calculations.

[1] M.F.X. Dorfner and F. Ortmann, J. Chem. Theory Comput. 2025, 21, 5, 2371-2385; [2] K. Merkel, M.F.X. Dorfner and F. Ortmann, J. Phys. Mater. 8 045014

Keywords: Computational Materials Science; Method Benchmarking; Density Functional Theory; Electron-Vibrational Interaction; Coupling Constant Accuracy