Unification of Perdew-Zunger Self-Interaction Correction, DFT+U, and Rung 3.5 Density Functionals

Benjamin G. Janesko

doi:10.1063/5.0109338

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arXiv · 2206.07118

Unification of Perdew-Zunger Self-Interaction Correction, DFT+U, and Rung 3.5 Density Functionals

Benjamin G. Janesko

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Abstract

We unify the Perdew-Zunger self-interaction correction (PZSIC) to approximate density functional theory (DFT), the Hubbard correction DFT+U, and Rung 3.5 functionals within the Adiabatic Projection formalism. We modify the Kohn-Sham reference system, introducing electron self-interaction in selected states. Choosing those states as localized orbitals, localized atomic states, or states at each point in space recovers PZSIC, DFT+U, and Rung 3.5. Typical Hubbard U parameters approximate scaled-down PZSIC. A Rung 3.5 variant of DFT+U opens a band gap in the homogeneous electron gas.

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Benjamin G. Janesko. 2022-06-14. Unification of Perdew-Zunger Self-Interaction Correction, DFT+U, and Rung 3.5 Density Functionals. https://doi.org/10.1063/5.0109338

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