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Fitting Potential Energy Surfaces by Learning the Charge Density Matrix with Permutationally Invariant Polynomials
[Image: see text] The electronic energy in the Hartree–Fock (HF) theory is the trace of the product of the charge density matrix (CDM) with the one-electron and two-electron matrices represented in an atomic orbital basis, where the two-electron matrix is also a function of the same CDM. In this wor...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10501011/ https://www.ncbi.nlm.nih.gov/pubmed/37561135 http://dx.doi.org/10.1021/acs.jctc.3c00586 |