ArticleJournal of chemical theory and computation2026
Toward Doubly Local Double Hybrid Functionals Using Neural-Network Local Mixing Functions.
Article in Journal of chemical theory and computation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- An Energy-Corrected Fast Post-SCF Local-Hybrid Scheme for Highly Accurate Energy Differences of Large Main-Group Systems.Journal of computational chemistry · 2026Article
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4 authors.
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Abstract
The first optimization and evaluation of "doubly local double hybrid" (DLDH) functionals is reported. DLDHs provide a position-dependent mixing not only of exact and semi-local exchange but at the same time also of second-order perturbational (PT2) and semilocal correlation. Both admixtures are governed by local mixing functions (LMFs) in coordinate space. The LMFs have been trained as neural networks, where the correlation LMF is either trained independently or fixed during training to the square of the exchange LMF (DL
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