Towards fully automatized GW band structure calculations: What we can learn from 60.000 self-energy evaluations

Abstract We analyze a data set comprising 370 GW band structures of two-dimensional (2D) materials covering 14 different crystal structures and 52 chemical elements. The band structures contain a total of 61716 quasiparticle (QP) energies obtained from plane-wave-based one-shot G0W0@PBE calculations...

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Autores principales: Asbjørn Rasmussen, Thorsten Deilmann, Kristian S. Thygesen
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
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Acceso en línea:https://doaj.org/article/0c25305a31744b2f8e06dc3db031591b
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