Getting the Manifold Right: The Crucial Role of Orbital Resolution in DFT+ U for Mixed d–f Electron Compounds

Journal of Chemical Theory and Computation 2026 Open access

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Authors: Kinga Warda, Eric Macke, Iurii Timrov, Lucio Colombi Ciacchi, Piotr M. Kowalski

DOI: 10.34734/fzj-2026-00340

Cited by: 0

Fields of Study & Subjects

Advanced Chemical Physics Studies Physics of Superconductivity and Magnetism Rare-earth and actinide compounds