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...

Descripción completa

Detalles Bibliográficos
Autores principales: Garrity, Kevin F., Choudhary, Kamal
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Data Descriptor
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

Internet

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

Ejemplares similares