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Wilhelm, Jan ; Hutter, Jürg

Periodic GW calculations in the Gaussian and plane-waves scheme

Article

Wilhelm, Jan and Hutter, Jürg (2017) Periodic GW calculations in the Gaussian and plane-waves scheme. Physical Review B 95 (23).

DOI to cite this document: 10.5283/epub.58090


Abstract

We present a correction scheme for periodic Γ-only GW calculations in a Gaussian basis. For four benchmark systems, the dependence of the corrected GW quasiparticle levels on the cell size is reduced by a factor of three to ten compared to GW calculations without correction. The correction scheme comes along with negligible computational cost and enables GW calculations for supercells containing hundreds of atoms with Gaussian basis functions.



Involved Institutions


Details

Item typeArticle
Journal or Publication TitlePhysical Review B
PublisherAmerican Physical Society (APS)
Open Access TypeDue to SHERPA/RoMEO
Volume95
Number of Issue or Book Chapter23
Date2017
Date of publication23 Apr 2024 08:09
InstitutionsPhysics > Institute of Theroretical Physics
Identification Number
ValueType
10.1103/PhysRevB.95.235123DOI
Dewey Decimal Classification500 Science > 530 Physics
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgUnknown
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-580909
Item ID58090

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