Machine learning the Hohenberg-Kohn map for molecular excited states
Density functional theory provides a formal map from the electron density to all observables of interest of a many-body system; however, maps for electronic excited states are unknown. Here, the authors demonstrate a data-driven machine learning approach for constructing multistate functionals.
| Үндсэн зохиолчид: | , , , |
|---|---|
| Формат: | Өгүүллэг |
| Хэл сонгох: | English |
| Хэвлэсэн: |
Nature Portfolio
2022-11-01
|
| Цуврал: | Nature Communications |
| Онлайн хандалт: | https://doi.org/10.1038/s41467-022-34436-w |