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Getting the Manifold Right: The Crucial Role of Orbital Resolution in DFT+ U for Mixed d–f Electron Compounds2026 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access
Kinga Warda, Eric Macke, Iurii Timrov, Lucio Colombi Ciacchi, Piotr M. Kowalski
3citations -
Implementation and application of a DFT + U + V approach within the all-electron FLAPW method2026 Physical review. B./Physical review. B article Physics and Astronomy Advanced Chemical Physics Studies Open access
W. Beida, Gustav Bihlmayer, Christoph Friedrich, Gregor Michalicek, Daniel Wortmann, Stefan Blügel
0citations -
Implementation and application of a DFT + U + V approach within the all-electron FLAPW method2026 Physical review. B./Physical review. B article Physics and Astronomy Advanced Chemical Physics Studies Open access
W. Beida, Gustav Bihlmayer, Christoph Friedrich, Gregor Michalicek, Daniel Wortmann, Stefan Blügel
0citations -
Getting the Manifold Right: The Crucial Role of Orbital Resolution in DFT+U for Mixed d–f Electron Compounds2026 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access
Kinga Warda, Eric Macke, Iurii Timrov, Lucio Colombi Ciacchi, Piotr M. Kowalski
0citations -
Defects and Phase Formation in Non-Stoichiometric LaFeO3: a Combined Theoretical and Experimental Study2021 Chemistry of Materials article Materials Science Advancements in Solid Oxide Fuel Cells Open access
Daniel Mutter, Roland Schierholz, Daniel F. Urban, Sabrina A. Heuer, Thorsten Ohlerth, Hans Kungl, +2 more
28citations
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