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: | , , , , , |
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Format: | article |
Langue: | EN |
Publié: |
Nature Portfolio
2017
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Sujets: | |
Accès en ligne: | https://doaj.org/article/5eb66063f9824f3e9aa4606612d626ee |
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