ArticleJournal of chemical theory and computation2025
"Beyond-Zero-Sum" Range-Separated Local Hybrid Functional with Improved Dynamical Correlation.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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7 citing papers in PubMed.
- Improving coupled cluster theory for strongly correlated molecules with Kohn-Sham density encoding.Nature communications · 2026Article
- Revisiting the C60ISO and iso-C60 Data Sets of Relative Energies for CThe journal of physical chemistry letters · 2026Article
- A Molecular "Thermometer" for Measuring Effective Non-Local Exchange.Journal of computational chemistry · 2026Article
- An Energy-Corrected Fast Post-SCF Local-Hybrid Scheme for Highly Accurate Energy Differences of Large Main-Group Systems.Journal of computational chemistry · 2026Article
- Toward Doubly Local Double Hybrid Functionals Using Neural-Network Local Mixing Functions.Journal of chemical theory and computation · 2026Article
- Data-Driven Learning of Optimal Position-Dependent Exact-Exchange Energy Density Mixing for Improved Density Functionals.The journal of physical chemistry. A · 2026Review
- Local-Hybrid Functional With a Composite Local Mixing Function Built From a Neural Network and a Strong-Correlation Model.Journal of computational chemistry · 2026Article
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2 authors.
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Abstract
Recent work has shown that range-separated local hybrid (RSLH) functionals containing correction terms for strong correlation and delocalization errors, such as ωLH23tdE, allow a remarkable paradigm change in the context of the usual zero-sum game between delocalization and static correlation errors in the development of density functional approximations. In this work, we evaluate the modification of the dynamical correlation contribution for such strong correlation-corrected RSLHs (scRSLHs) and how it affects the performance of the large GMTKN55 database of main-group thermochemistry, kinetics, and noncovalent interactions. Replacing the B95c correlation in the previous functionals by a more flexible reoptimized B97c power-series expansion leads to substantial improvements. The ωLH25tdE scRSLH provides a GMTKN55 WTMAD-2 value of 2.64 kcal/mol in self-consistent calculations, when augmented by DFT-D4 corrections. This is the lowest for any rung 4 functional today. At the same time, ωLH25tdE retains the favorable performance for spin-restricted bond dissociation, the removal of unphysical spin contamination in certain open-shell transition-metal complexes, and the correct long-range asymptotic potential, resulting in excellent results for quasiparticle computations of ionization potentials, electron affinities, and band gaps.
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