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A transferable recommender approach for selecting the best density functional approximations in chemical discovery - Nature Computational Science

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A transferable recommender approach for selecting the best density functional approximations in chemical discovery - Nature Computational Science

Approximate density functional theory has become indispensable owing to its balanced cost–accuracy trade-off, including in large-scale screening. To date, however, no density functional approximation (DFA) with universal accuracy has been identified, leading to uncertainty in the quality of data generated from density functional theory.

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A transferable recommender approach for selecting the best density functional approximations in chemical discovery - Nature Computational Science

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A transferable recommender approach for selecting the best density functional approximations in chemical discovery - Nature Computational Science

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