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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.
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.
Date of publication of this fulltext: 13 Mar 2024 05:17
Article
DOI to cite this document: 10.5283/epub.57901
This is the latest version of this item.
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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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.
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Graml, Maximilian
, Zollner, Klaus
, Hernangómez-Pérez, Daniel, Faria Junior, Paulo E.
and Wilhelm, Jan
(2024)
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Details
| Item type | Article | ||||
| Journal or Publication Title | Journal of Chemical Theory and Computation | ||||
| Publisher: | American Chemical Society (ACS) | ||||
|---|---|---|---|---|---|
| Volume: | 20 | ||||
| Number of Issue or Book Chapter: | 5 | ||||
| Page Range: | pp. 2202-2208 | ||||
| Date | 2024 | ||||
| Institutions | Physics > Institute of Theroretical Physics Physics > Institute of Theroretical Physics > Chair Ferdinand Evers Physics > Institute of Theroretical Physics > Chair Professor Richter > Group Jaroslav Fabian | ||||
| Projects |
Funded by:
Deutsche Forschungsgemeinschaft (DFG)
(314695032)
Funded by:
Deutsche Forschungsgemeinschaft (DFG)
(503985532)
Funded by:
Deutsche Forschungsgemeinschaft (DFG)
(443416183)
| ||||
| Identification Number |
| ||||
| 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-579015 | ||||
| Item ID | 57901 |
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