Systematically Improvable Generalization of Self-Interaction Corrected Density Functional Theory

Abstract

Perdew-Zunger self-interaction correction (PZSIC) reintroduces an exact constraint to approximate density functional theory (DFT), but can paradoxically degrade performance and is not systematically improvable. We use the Adiabatic Projection formalism to derive PZSIC in terms of a reference system experiencing only electron self-interaction. Generalization introduces correlation into the reference system, systematically bridging from PZSIC to exact wavefunction theory. Minimal active spaces resolve the PZSIC paradox, accurately treating near-equilibrium and strongly-correlated systems.

10 pages, 2 figures

References in corpus (3)

• Localization and delocalization errors in density functional theory and implications for band-gap prediction
• A multiconfigurational hybrid density-functional theory
• A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction

Cited by in corpus (3)

• Projected Hybrid Density Functionals: Method and Application to Core Electron Ionization
• Self-consistent implementation of locally scaled self-interaction-correction method
• Unification of Perdew-Zunger Self-Interaction Correction, DFT+U, and Rung 3.5 Density Functionals