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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2020
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| Materias: | |
| 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 |