Pure non-local machine-learned density functional theory for electron correlation

Semilocal density functionals, while computationally efficient, do not account for non-local correlation. Here, the authors propose a machine-learning approach to DFT that leads to non-local and transferable functionals applicable to non-covalent, ionic and covalent interactions across system of dif...

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Autores principales:	Johannes T. Margraf, Karsten Reuter
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/abc59ecbfc9544beb4d600f57d73e09e
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spelling	oai:doaj.org-article:abc59ecbfc9544beb4d600f57d73e09e2021-12-02T15:22:40ZPure non-local machine-learned density functional theory for electron correlation10.1038/s41467-020-20471-y2041-1723https://doaj.org/article/abc59ecbfc9544beb4d600f57d73e09e2021-01-01T00:00:00Zhttps://doi.org/10.1038/s41467-020-20471-yhttps://doaj.org/toc/2041-1723Semilocal density functionals, while computationally efficient, do not account for non-local correlation. Here, the authors propose a machine-learning approach to DFT that leads to non-local and transferable functionals applicable to non-covalent, ionic and covalent interactions across system of different sizes.Johannes T. MargrafKarsten ReuterNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-7 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Johannes T. Margraf Karsten Reuter Pure non-local machine-learned density functional theory for electron correlation
description	Semilocal density functionals, while computationally efficient, do not account for non-local correlation. Here, the authors propose a machine-learning approach to DFT that leads to non-local and transferable functionals applicable to non-covalent, ionic and covalent interactions across system of different sizes.
format	article
author	Johannes T. Margraf Karsten Reuter
author_facet	Johannes T. Margraf Karsten Reuter
author_sort	Johannes T. Margraf
title	Pure non-local machine-learned density functional theory for electron correlation
title_short	Pure non-local machine-learned density functional theory for electron correlation
title_full	Pure non-local machine-learned density functional theory for electron correlation
title_fullStr	Pure non-local machine-learned density functional theory for electron correlation
title_full_unstemmed	Pure non-local machine-learned density functional theory for electron correlation
title_sort	pure non-local machine-learned density functional theory for electron correlation
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/abc59ecbfc9544beb4d600f57d73e09e
work_keys_str_mv	AT johannestmargraf purenonlocalmachinelearneddensityfunctionaltheoryforelectroncorrelation AT karstenreuter purenonlocalmachinelearneddensityfunctionaltheoryforelectroncorrelation
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Pure non-local machine-learned density functional theory for electron correlation

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