| Eingereichte Version Download ( PDF | 397kB) |
Optical absorption spectra from the GW-Bethe-Salpeter framework for thousands of atoms
Artikel
Graml, Maximilian
, Tyagi, Ritaj, Pasquier, Rémi
, Marek, Štěpán
und Wilhelm, Jan
(2026)
Optical absorption spectra from the GW-Bethe-Salpeter framework for thousands of atoms.
arXiv.
DOI zum Zitieren dieses Dokuments: 10.5283/epub.80928
Zusammenfassung
The frequency-dependent absorption and emission of light determine the colors of matter and underpin today's technologies, from solar cells to light-emitting diodes. Predicting optical properties from first principles remains a computational challenge, especially for large and disordered systems. The GW plus Bethe-Salpeter equation (GW-BSE) approach provides predictive accuracy for optical ...
The frequency-dependent absorption and emission of light determine the colors of matter and underpin today's technologies, from solar cells to light-emitting diodes. Predicting optical properties from first principles remains a computational challenge, especially for large and disordered systems. The GW plus Bethe-Salpeter equation (GW-BSE) approach provides predictive accuracy for optical properties, but conventional implementations become costly as system size grows. Here, we present a GW-BSE framework combining real-time propagation, atom-centered basis sets, and a locally optimized real-space resolution of the identity. The cost of each propagation step scales quadratically with system size and roughly equals the cost of one self-consistent-field iteration in a density-functional calculation with a semilocal functional. This computational efficiency allows us to calculate the absorption spectrum of a nanographene containing 4616 atoms and opens a path toward routine calculations of optical properties for large disordered systems.
Alternative Links zum Volltext
Beteiligte Einrichtungen
Details
| Dokumentenart | Artikel | ||||||
| Titel eines Journals oder einer Zeitschrift | arXiv | ||||||
| Open Access Art | OA-Version in anderem Repositorium | ||||||
| Datum | 8 Oktober 2026 | ||||||
| Veröffentlichungsdatum | 13 Okt 2026 05:58 | ||||||
| Institutionen | Physik > Halle-Berlin-Regensburg Cluster of Excellence CCE Physik > Institut für Theoretische Physik > Lehrstuhl Ferdinand Evers Regensburg Center for Ultrafast Nanoscopy (RUN) | ||||||
| Projekte |
Gefördert von:
Deutsche Forschungsgemeinschaft (DFG)
(Nicht ausgewählt)
| ||||||
| Identifikationsnummer |
| ||||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 530 Physik | ||||||
| Status | Veröffentlicht | ||||||
| Begutachtet | Nein, diese Version wurde noch nicht begutachtet (bei preprints) | ||||||
| An der Universität Regensburg entstanden | Ja | ||||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-809281 | ||||||
| Dokumenten-ID | 80928 |
Downloadstatistik
Downloadstatistik