| Veröffentlichte Version Download ( PDF | 2MB) | Lizenz: Creative Commons Namensnennung 4.0 International |
Low-Scaling GW Algorithm Applied to Twisted Transition-Metal Dichalcogenide Heterobilayers
Artikel
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.
DOI zum Zitieren dieses Dokuments: 10.5283/epub.58274
![]() | Es ist eine neuere Version dieses Eintrags verfügbar. |
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.
Alternative Links zum Volltext
Beteiligte Einrichtungen
Details
| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Journal of Chemical Theory and Computation | ||||
| Verlag | ACS | ||||
| Open Access Art | Hybrid Open Acces | ||||
| Band | 20 | ||||
| Nummer des Zeitschriftenheftes oder des Kapitels | 5 | ||||
| Seitenbereich | S. 2202-2208 | ||||
| Datum | 14 Februar 2024 | ||||
| Veröffentlichungsdatum | 14 Mai 2024 14:52 | ||||
| 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 |
Verfügbare Versionen dieses Eintrags
- Low-Scaling GW Algorithm Applied to Twisted Transition-Metal Dichalcogenide Heterobilayers. (Eingebracht am 14 Mai 2024 14:52) [Gegenwärtig angezeigt]

Downloadstatistik
Downloadstatistik