Many-body perturbation theory vs. density functional theory: a systematic benchmark for band gaps of solids
Abstract We benchmark many-body perturbation theory against density functional theory (DFT) for the band gaps of solids. We systematically compare four G W variants—G 0 W 0 using the Godby-Needs plasmon-pole approximation (G 0 W 0-PPA), full-frequency quasiparticle G 0 W 0 (QPG 0 W 0), full-frequenc...
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| Autores principales: | , , , |
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| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
Nature Portfolio
2026-01-01
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| Colección: | npj Computational Materials |
| Acceso en línea: | https://doi.org/10.1038/s41524-025-01855-4 |
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