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Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials

Five effects of correction of the asymptotic potential error in density functionals are identified that significantly improve calculated properties of molecular excited states involving charge-transfer character. Newly developed materials-science computational methods are used to demonstrate how the...

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Detalles Bibliográficos
Autores principales:	Li, Musen, Kobayashi, Rika, Amos, Roger D., Ford, Michael J., Reimers, Jeffrey R.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2021
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8809424/ https://www.ncbi.nlm.nih.gov/pubmed/35222934 http://dx.doi.org/10.1039/d1sc03738b

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