Transferable Machine-Learning Model of the Electron Density

[Image: see text] The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework to machine-learn the valenc...

Descripción completa

Detalles Bibliográficos
Autores principales: Grisafi, Andrea, Fabrizio, Alberto, Meyer, Benjamin, Wilkins, David M., Corminboeuf, Clemence, Ceriotti, Michele
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6346381/
https://www.ncbi.nlm.nih.gov/pubmed/30693325
http://dx.doi.org/10.1021/acscentsci.8b00551

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6346381/
https://www.ncbi.nlm.nih.gov/pubmed/30693325
http://dx.doi.org/10.1021/acscentsci.8b00551

Ejemplares similares