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.
| Главные авторы: | , , , |
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| Формат: | Статья |
| Язык: | English |
| Опубликовано: |
Nature Portfolio
2022-11-01
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| Серии: | Nature Communications |
| Online-ссылка: | https://doi.org/10.1038/s41467-022-34436-w |