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Learning Electron Densities in the Condensed Phase

[Image: see text] We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centered auxiliary basis, which enables an accurate expansion of the all-electron density in a form suitable for learning isolated and...

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Detalles Bibliográficos
Autores principales: Lewis, Alan M., Grisafi, Andrea, Ceriotti, Michele, Rossi, Mariana
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8582255/
https://www.ncbi.nlm.nih.gov/pubmed/34669406
http://dx.doi.org/10.1021/acs.jctc.1c00576

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