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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2021-01-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-020-00480-7 |