Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction

Density functional theory (DFT) is widely applied in calculations of molecules and materials. Yet, it suffers from a well-known over-emphasis on charge delocalization arising from self-interaction error that destabilizes localized states. Here, using the symmetric diamine N,N′-dimethylpiperazine as...

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Detalles Bibliográficos
Autores principales: Cheng, Xinxin, Zhang, Yao, Jónsson, Elvar, Jónsson, Hannes, Weber, Peter M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4799366/
https://www.ncbi.nlm.nih.gov/pubmed/26980327
http://dx.doi.org/10.1038/ncomms11013

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4799366/
https://www.ncbi.nlm.nih.gov/pubmed/26980327
http://dx.doi.org/10.1038/ncomms11013

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