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...

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Udgivet i:ACS Cent Sci
Main Authors: Grisafi, Andrea, Fabrizio, Alberto, Meyer, Benjamin, Wilkins, David M., Corminboeuf, Clemence, Ceriotti, Michele
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2018
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6346381/
https://ncbi.nlm.nih.gov/pubmed/30693325
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acscentsci.8b00551
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