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DFT+U-type functional derived to explicitly address the flat plane condition

Andrew C. Burgess1, Edward Linscott2, and David D. O'Regan1,*

  • 1School of Physics, Trinity College Dublin, The University of Dublin, Ireland
  • 2Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

  • *david.o.regan@tcd.ie

Phys. Rev. B 107, L121115 – Published 30 March, 2023

DOI: https://doi.org/10.1103/PhysRevB.107.L121115

Abstract

A DFT+U-type corrective functional is derived from first principles to enforce the flat plane condition on localized subspaces, thus dispensing with the need for an ad hoc derivation from the Hubbard model. Small, molecular test systems at the dissociated limit are used to compare the functional form against several previously proposed DFT+U-type functionals. The functional derived here yields relative errors below 0.6% in the total energy of the dissociated s-block dimers as well as the dissociated H5+ ring system, a challenging test case in which the asymmetric, tilted flat plane condition applies. In comparison, bare PBE and PBE+U (using Dudarev's 1998 Hubbard functional) yields relative energetic errors as high as 8.0% and 20.5%, respectively.

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