Bypassing the Kohn-Sham equations with machine learning

Machine learning allows electronic structure calculations to access larger system sizes and, in dynamical simulations, longer time scales. Here, the authors perform such a simulation using a machine-learned density functional that avoids direct solution of the Kohn-Sham equations.

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Auteurs principaux: Felix Brockherde, Leslie Vogt, Li Li, Mark E. Tuckerman, Kieron Burke, Klaus-Robert Müller
Format: article
Langue:EN
Publié: Nature Portfolio 2017
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Accès en ligne:https://doaj.org/article/5eb66063f9824f3e9aa4606612d626ee
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