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Optical excitations in nanographenes from the Bethe-Salpeter equation and time-dependent density functional theory: Absorption spectra and spatial descriptors
Graml, Maximilian
und Wilhelm, Jan
(2026)
Optical excitations in nanographenes from the Bethe-Salpeter equation and time-dependent density functional theory: Absorption spectra and spatial descriptors.
Physical Review B 113, S. 205152.
Veröffentlichungsdatum dieses Volltextes: 29 Mai 2026 10:00
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.79526
Zusammenfassung
The GW plus Bethe-Salpeter equation (GW-BSE) formalism is a well-established approach for calculating excitation energies and optical spectra of molecules, nanostructures, and crystalline materials. We implement GW-BSE in the CP2K code and validate the implementation for a standard organic molecular test set, obtaining excellent agreement with reference data, with a mean absolute error in ...
The GW plus Bethe-Salpeter equation (GW-BSE) formalism is a well-established approach for calculating excitation energies and optical spectra of molecules, nanostructures, and crystalline materials. We implement GW-BSE in the CP2K code and validate the implementation for a standard organic molecular test set, obtaining excellent agreement with reference data, with a mean absolute error in excitation energies below 3 meV. We then study optical spectra of nanographenes of increasing length, showing excellent agreement with experiment. We further compute the size of the excitation of the lowest optically active excitation, which converges to about 7.6 Å with increasing length. Comparison with time-dependent density functional theory using functionals of varying exact-exchange fraction shows that none reproduce both the size of the excitation and optical spectra of GW-BSE, underscoring the need for many-body methods for accurate description of electronic excitations in nanostructures.
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Graml, Maximilian
und Wilhelm, Jan
(2026)
Optical excitations in nanographenes from the Bethe-Salpeter equation and time-dependent density functional theory: Absorption spectra and spatial descriptors.
Physical Review B 113, S. 205152.
[Gegenwärtig angezeigt]-
Graml, Maximilian
und Wilhelm, Jan
(2026)
Data archive of "Optical excitations in nanographenes from the Bethe-Salpeter equation and time-dependent density functional theory: Absorption spectra and spatial descriptors" (PRB 2026).
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Details
| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Physical Review B | ||||
| Verlag: | American Physical Society (APS) | ||||
|---|---|---|---|---|---|
| Band: | 113 | ||||
| Seitenbereich: | S. 205152 | ||||
| Datum | 28 Mai 2026 | ||||
| Institutionen | Physik > Institut für Theoretische Physik > Lehrstuhl Ferdinand Evers Regensburg Center for Ultrafast Nanoscopy (RUN) | ||||
| Projekte |
Gefördert von:
Deutsche Forschungsgemeinschaft (DFG)
(Nicht ausgewählt)
Gefördert von:
Deutsche Forschungsgemeinschaft (DFG)
(503985532)
| ||||
| Identifikationsnummer |
| ||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 500 Naturwissenschaften 500 Naturwissenschaften und Mathematik > 530 Physik 500 Naturwissenschaften und Mathematik > 540 Chemie | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Ja | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-795261 | ||||
| Dokumenten-ID | 79526 |
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