ArticleNature communications2025
A cross-entropy corrected hybrid multiconfiguration pair-density functional theory for complex molecular systems.
Article in Nature communications, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Improving coupled cluster theory for strongly correlated molecules with Kohn-Sham density encoding.Nature communications · 2026Article
- Universal Framework for Multiconfigurational DFT.Journal of chemical theory and computation · 2025Article
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3 authors.
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Abstract
Hybrid density functionals, such as B3LYP and PBE0, have achieved remarkable success by substantially improving over their parent methods, namely Hartree-Fock and the generalized gradient approximation, and generally outperforming the second-order Møller-Plesset perturbation theory (MP2) that is more expensive. Here, we extend the linear scheme of hybrid multiconfiguration pair-density functional theory (HMC-PDFT) by incorporating a cross-entropy ingredient to balance the description of static and dynamic correlation effects, leading to a consistent improvement on both exchange and correlation energies. The B3LYP-like translated on-top functional (tB4LYP) developed along this line not only surpasses the accuracy of its parent methods, the complete active space self-consistent field (CASSCF) and the original MC-PDFT functionals (tBLYP and tB3LYP), but also outperforms the widely used complete active space second-order perturbation theory (CASPT2). Remarkably, while remaining satisfactory for general purpose, tB4LYP shows superior accuracy for challenging cases like the Cr
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