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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

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 typeArticle
    Journal or Publication TitleJournal of Chemical Theory and Computation
    PublisherACS
    Open Access TypeHybrid Open Acces
    Volume20
    Number of Issue or Book Chapter5
    Page Rangepp. 2202-2208
    Date14 February 2024
    Date of publication14 May 2024 14:52
    InstitutionsUNSPECIFIED
    Identification Number
    ValueType
    10.1021/acs.jctc.3c01230DOI
    KeywordsAlgorithms,Chemical calculations,Electrical conductivity,Excitons,Polarizability
    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-582742
    Item ID58274

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