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Low-Scaling GW Algorithm Applied to Twisted Transition-Metal Dichalcogenide Heterobilayers
Article
Graml, Maximilian
, Zollner, Klaus
, Hernangómez-Pérez, Daniel, Faria Junior, Paulo E.
and Wilhelm, Jan
(2024)
Low-Scaling GW Algorithm Applied to Twisted Transition-Metal Dichalcogenide Heterobilayers.
Journal of Chemical Theory and Computation 20 (5), pp. 2202-2208.
DOI to cite this document: 10.5283/epub.58274
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Abstract
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
| Item type | Article | ||||
| Journal or Publication Title | Journal of Chemical Theory and Computation | ||||
| Publisher | ACS | ||||
| Open Access Type | Hybrid Open Acces | ||||
| Volume | 20 | ||||
| Number of Issue or Book Chapter | 5 | ||||
| Page Range | pp. 2202-2208 | ||||
| Date | 14 February 2024 | ||||
| Date of publication | 14 May 2024 14:52 | ||||
| Institutions | UNSPECIFIED | ||||
| Identification Number |
| ||||
| Keywords | Algorithms,Chemical calculations,Electrical conductivity,Excitons,Polarizability | ||||
| Dewey Decimal Classification | 500 Science > 530 Physics | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Yes | ||||
| URN of the UB Regensburg | urn:nbn:de:bvb:355-epub-582742 | ||||
| Item ID | 58274 |
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- Low-Scaling GW Algorithm Applied to Twisted Transition-Metal Dichalcogenide Heterobilayers. (Deposited on 14 May 2024 14:52) [Currently displayed]

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