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Low-Scaling GW Algorithm Applied to Twisted Transition-Metal Dichalcogenide Heterobilayers

URN to cite this document:
urn:nbn:de:bvb:355-epub-579015
DOI to cite this document:
10.5283/epub.57901
Graml, Maximilian ; Zollner, Klaus ; Hernangómez-Pérez, Daniel ; Faria Junior, Paulo E. ; Wilhelm, Jan

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Date of publication of this fulltext: 13 Mar 2024 05:17


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 ...

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