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...

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Detalles Bibliográficos
Autores principales: Hashem, Younos, Foust, Katheryn, Kaledin, Martina, Kaledin, Alexey L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
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

Internet

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

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