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Using AI to navigate through the DFA zoo

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A proposed density functional approximation (DFA) recommender outperforms the use of a single functional by selecting the optimal exchange-correlation functional for a given system.

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Fig. 1: DFT recommender of Duan et al.

References

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  1. Physical and Theoretical Chemistry, University of Wuppertal, Wuppertal, Germany

    Stefan Vuckovic

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  1. Stefan Vuckovic
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Correspondence to Stefan Vuckovic.

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Vuckovic, S. Using AI to navigate through the DFA zoo. Nat Comput Sci 3, 6–7 (2023). https://doi.org/10.1038/s43588-022-00393-z

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