Hybrid Functional DFTB Parametrizations for Modeling Organic Photovoltaic Systems

Density functional tight binding (DFTB) is a quantum chemical simulation method based on an approximate density functional theory (DFT), known for its low computational cost and comparable accuracy to DFT. For several years, the application of DFTB in organic photovoltaics (OPV) has been limited by...

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التفاصيل البيبلوغرافية
المؤلف الرئيسي:	Wenbo Sun (531308) (author)
مؤلفون آخرون:	Tammo van der Heide (16430408) (author), Van-Quan Vuong (11896003) (author), Thomas Frauenheim (1289043) (author), Michael A. Sentef (14365215) (author), Bálint Aradi (1524193) (author), Carlos R. Lien-Medrano (15212407) (author)
منشور في:	2025
الموضوعات:	Biophysics Medicine Space Science Physical Sciences not elsewhere classified low computational cost interaction error present frontier molecular orbitals free atom eigenenergies bayesian optimization approach realistic opv systems parametrizations encompass electronic opv applications within including band alignments 12 opv donor dft ), known corresponding dft references showing consistent performance photoinduced ct process new parametrizations work paves unoccupied shells time time time td studying ground state properties several years relevant elements range correction predicting ground organic photovoltaics optimized geometries necessary corrections including b3lyp elements h data set ct mechanisms comparable accuracy appropriate set alkyl side adequately account acceptor molecules
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Hybrid Functional DFTB Parametrizations for Modeling Organic Photovoltaic Systems

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