Alchemical perturbation density functional theory
We introduce an orbital-free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density functional estimates of properties of new molecules can be systemat...
Guardado en:
| Autores principales: | , |
|---|---|
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
American Physical Society
2020-05-01
|
| Colección: | Physical Review Research |
| Acceso en línea: | http://doi.org/10.1103/PhysRevResearch.2.023220 |
| Etiquetas: |
Sin Etiquetas, Sea el primero en etiquetar este registro!
|