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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8044170/ https://www.ncbi.nlm.nih.gov/pubmed/33850146 http://dx.doi.org/10.1038/s41597-021-00885-z |