Bypassing the Kohn-Sham equations with machine learning

Last year, at least 30,000 scientific papers used the Kohn–Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields. Machine learning holds the promise of learning the energy functional via examples, bypassing the need to solve the Kohn–S...

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Detalles Bibliográficos
Autores principales: Brockherde, Felix, Vogt, Leslie, Li, Li, Tuckerman, Mark E., Burke, Kieron, Müller, Klaus-Robert
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5636838/
https://www.ncbi.nlm.nih.gov/pubmed/29021555
http://dx.doi.org/10.1038/s41467-017-00839-3

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5636838/
https://www.ncbi.nlm.nih.gov/pubmed/29021555
http://dx.doi.org/10.1038/s41467-017-00839-3

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