A representation-independent electronic charge density database for crystalline materials

In addition to being the core quantity in density-functional theory, the charge density can be used in many tertiary analyses in materials sciences from bonding to assigning charge to specific atoms. The charge density is data-rich since it contains information about all the electrons in the system....

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Detalles Bibliográficos
Autores principales: Shen, Jimmy-Xuan, Munro, Jason M., Horton, Matthew K., Huck, Patrick, Dwaraknath, Shyam, Persson, Kristin A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9616845/
https://www.ncbi.nlm.nih.gov/pubmed/36307448
http://dx.doi.org/10.1038/s41597-022-01746-z

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9616845/
https://www.ncbi.nlm.nih.gov/pubmed/36307448
http://dx.doi.org/10.1038/s41597-022-01746-z

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