Machine learning accurate exchange and correlation functionals of the electronic density

Increasing the non-locality of the exchange and correlation functional in DFT theory comes at a steep increase in computational cost. Here, the authors develop NeuralXC, a supervised machine learning approach to generate density functionals close to coupled-cluster level of accuracy yet computationa...

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Autores principales:	Sebastian Dick, Marivi Fernandez-Serra
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/c73e995c4a8d4bd6bc4784577c3e540b
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spelling	oai:doaj.org-article:c73e995c4a8d4bd6bc4784577c3e540b2021-12-02T18:37:05ZMachine learning accurate exchange and correlation functionals of the electronic density10.1038/s41467-020-17265-72041-1723https://doaj.org/article/c73e995c4a8d4bd6bc4784577c3e540b2020-07-01T00:00:00Zhttps://doi.org/10.1038/s41467-020-17265-7https://doaj.org/toc/2041-1723Increasing the non-locality of the exchange and correlation functional in DFT theory comes at a steep increase in computational cost. Here, the authors develop NeuralXC, a supervised machine learning approach to generate density functionals close to coupled-cluster level of accuracy yet computationally efficient.Sebastian DickMarivi Fernandez-SerraNature PortfolioarticleScienceQENNature Communications, Vol 11, Iss 1, Pp 1-10 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Sebastian Dick Marivi Fernandez-Serra Machine learning accurate exchange and correlation functionals of the electronic density
description	Increasing the non-locality of the exchange and correlation functional in DFT theory comes at a steep increase in computational cost. Here, the authors develop NeuralXC, a supervised machine learning approach to generate density functionals close to coupled-cluster level of accuracy yet computationally efficient.
format	article
author	Sebastian Dick Marivi Fernandez-Serra
author_facet	Sebastian Dick Marivi Fernandez-Serra
author_sort	Sebastian Dick
title	Machine learning accurate exchange and correlation functionals of the electronic density
title_short	Machine learning accurate exchange and correlation functionals of the electronic density
title_full	Machine learning accurate exchange and correlation functionals of the electronic density
title_fullStr	Machine learning accurate exchange and correlation functionals of the electronic density
title_full_unstemmed	Machine learning accurate exchange and correlation functionals of the electronic density
title_sort	machine learning accurate exchange and correlation functionals of the electronic density
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/c73e995c4a8d4bd6bc4784577c3e540b
work_keys_str_mv	AT sebastiandick machinelearningaccurateexchangeandcorrelationfunctionalsoftheelectronicdensity AT marivifernandezserra machinelearningaccurateexchangeandcorrelationfunctionalsoftheelectronicdensity
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Machine learning accurate exchange and correlation functionals of the electronic density

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