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
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Acceso en línea:https://doaj.org/article/c73e995c4a8d4bd6bc4784577c3e540b
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