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Machine learning accurate exchange and correlation functionals of the electronic density

Density functional theory (DFT) is the standard formalism to study the electronic structure of matter at the atomic scale. In Kohn–Sham DFT simulations, the balance between accuracy and computational cost depends on the choice of exchange and correlation functional, which only exists in approximate...

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Detalles Bibliográficos
Autores principales: Dick, Sebastian, Fernandez-Serra, Marivi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7360771/
https://www.ncbi.nlm.nih.gov/pubmed/32665540
http://dx.doi.org/10.1038/s41467-020-17265-7