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Graml, Maximilian ; Tyagi, Ritaj ; Pasquier, Rémi ; Marek, Štěpán ; Wilhelm, Jan

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.



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftarXiv
Open Access ArtOA-Version in anderem Repositorium
Datum8 Oktober 2026
Veröffentlichungsdatum13 Okt 2026 05:58
InstitutionenPhysik > 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
WertTyp
10.48550/arXiv.2610.11767DOI
2610.11767arXiv-ID
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 530 Physik
StatusVeröffentlicht
BegutachtetNein, diese Version wurde noch nicht begutachtet (bei preprints)
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-809281
Dokumenten-ID80928

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