Cargando…
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...
| Autores principales: | , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2021
|
| Materias: | |
| 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 |