Electronic Properties of Carbon Nanobelts Predicted by Thermally-Assisted-Occupation DFT

Accurate prediction of properties of large-scale multi-reference (MR) electronic systems remains difficult for traditional computational methods (e.g., the Hartree–Fock theory and Kohn–Sham density functional theory (DFT)). Recently, thermally-assisted-occupation (TAO)-DFT has been demonstrated to o...

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Detalles Bibliográficos
Autores principales: Seenithurai, Sonai, Chai, Jeng-Da
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8465987/
https://www.ncbi.nlm.nih.gov/pubmed/34578540
http://dx.doi.org/10.3390/nano11092224

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8465987/
https://www.ncbi.nlm.nih.gov/pubmed/34578540
http://dx.doi.org/10.3390/nano11092224

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