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Database of Wannier tight-binding Hamiltonians using high-throughput density functional theory
Wannier tight-binding Hamiltonians (WTBH) provide a computationally efficient way to predict electronic properties of materials. In this work, we develop a computational workflow for high-throughput Wannierization of density functional theory (DFT) based electronic band structure calculations. We ap...
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| Publicat a: | Sci Data |
|---|---|
| Autors principals: | , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
Nature Publishing Group UK
2021
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8044170/ https://ncbi.nlm.nih.gov/pubmed/33850146 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41597-021-00885-z |
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