ArticleJournal of chemical theory and computation2025
Universal Framework for Multiconfigurational DFT.
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 2 papers.
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Who cites it
2 citing papers in PubMed.
- Refractory to Improvement: A Cautionary Tale of Two-Electron Densities Computed with One-Electron Basis Sets and of Their Employment in Quantum-Chemical Formalisms.Journal of chemical theory and computation · 2026Article
- Magnetic Coupling in Non-Kekulé Diradical Hydrocarbons via Multiconfigurational Pair-Density Functional Theory.Journal of chemical theory and computation · 2025Article
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Authors and funding
1 author.
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Abstract
Strong correlation remains a significant challenge for DFT with no satisfying solutions found yet within the standard Kohn-Sham framework. Instead, for decades, a number of different approaches have been suggested to combine the accuracy of multiconfigurational methods with the efficiency of DFT. In this article, we demonstrate that many of these methods are or would be significantly improved by being reformulated as variants of multiconfigurational pair-density functional theory (MC-PDFT). This work presents the first implementation of these methods within the recently proposed variational formulation of MC-PDFT. It also provides for the first time a systematic comparison of their accuracy across representative examples of strongly correlated systems. By analyzing their accuracy and formal properties, we provide design guidelines to inform the development of future functionals.
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