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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| Auteurs principaux: | , , |
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| Format: | article |
| Langue: | EN |
| Publié: |
Nature Portfolio
2021
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| Accès en ligne: | https://doaj.org/article/0c25305a31744b2f8e06dc3db031591b |
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