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Graml, Maximilian ; Zollner, Klaus ; Hernangómez-Pérez, Daniel ; Faria Junior, Paulo E. ; Wilhelm, Jan

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

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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 typeArticle
Journal or Publication TitleJournal of Chemical Theory and Computation
Publisher:American Chemical Society (ACS)
Volume:20
Number of Issue or Book Chapter:5
Page Range:pp. 2202-2208
Date2024
InstitutionsPhysics > 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
ValueType
10.1021/acs.jctc.3c01230DOI
Dewey Decimal Classification500 Science > 530 Physics
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgYes
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-579015
Item ID57901

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