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Machine learning electronic structure methods based on the one-electron reduced density matrix
The theorems of density functional theory (DFT) establish bijective maps between the local external potential of a many-body system and its electron density, wavefunction and, therefore, one-particle reduced density matrix. Building on this foundation, we show that machine learning models based on t...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10560258/ https://www.ncbi.nlm.nih.gov/pubmed/37805614 http://dx.doi.org/10.1038/s41467-023-41953-9 |