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Low-Scaling GW Algorithm Applied to Twisted Transition-Metal Dichalcogenide Heterobilayers
Graml, Maximilian
, Zollner, Klaus
, Hernangómez-Pérez, Daniel, Faria Junior, Paulo E.
und Wilhelm, Jan
(2024)
Low-Scaling GW Algorithm Applied to Twisted Transition-Metal Dichalcogenide Heterobilayers.
Journal of Chemical Theory and Computation 20 (5), S. 2202-2208.
Veröffentlichungsdatum dieses Volltextes: 14 Mai 2024 14:52
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.58274
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Zusammenfassung
The GW method is widely used for calculating the electronic band structure of materials. The high computational cost of GW algorithms prohibits their application to many systems of interest. We present a periodic, low-scaling, and highly efficient GW algorithm that benefits from the locality of the Gaussian basis and the polarizability. The algorithm enables G0W0 calculations on a MoSe2/WS2 ...
The GW method is widely used for calculating the electronic band structure of
materials. The high computational cost of GW algorithms prohibits their application to many systems of interest. We present a periodic, low-scaling, and highly efficient GW algorithm that benefits from the locality of the Gaussian basis and the polarizability. The algorithm enables G0W0 calculations on a MoSe2/WS2 bilayer with 984 atoms per unit cell, in 42 h using 1536 cores. This is 4 orders of magnitude faster than a plane-wave G0W0 algorithm, allowing for unprecedented computational studies of electronic excitations at the nanoscale.
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Details
| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Journal of Chemical Theory and Computation | ||||
| Verlag: | ACS | ||||
|---|---|---|---|---|---|
| Band: | 20 | ||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 5 | ||||
| Seitenbereich: | S. 2202-2208 | ||||
| Datum | 14 Februar 2024 | ||||
| Institutionen | Nicht ausgewählt | ||||
| Identifikationsnummer |
| ||||
| Stichwörter / Keywords | Algorithms,Chemical calculations,Electrical conductivity,Excitons,Polarizability | ||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 530 Physik | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Ja | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-582742 | ||||
| Dokumenten-ID | 58274 |

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