Neutral excitation density-functional theory: an efficient and variational first-principles method for simulating neutral excitations in molecules

We introduce neutral excitation density-functional theory (XDFT), a computationally light, generally applicable, first-principles technique for calculating neutral electronic excitations. The concept is to generalise constrained density functional theory to free it from any assumptions about the spa...

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Detalles Bibliográficos
Autores principales: Roychoudhury, Subhayan, Sanvito, Stefano, O’Regan, David D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7265560/
https://www.ncbi.nlm.nih.gov/pubmed/32488196
http://dx.doi.org/10.1038/s41598-020-65209-4

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7265560/
https://www.ncbi.nlm.nih.gov/pubmed/32488196
http://dx.doi.org/10.1038/s41598-020-65209-4

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