Two Avenues to Self-Interaction Correction within Kohn-Sham Theory: Unitary Invariance is the Shortcut

Abstract

The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction error, but to do so in a way that will not violate size-consistency and will not go outside the standard Kohn-Sham density functional theory. The solution via the optimized effective potential (OEP) method will be discussed, first for the Perdew-Zunger self-interaction correction (whose performance for molecules is briefly summarized) and then for the more modern self-interaction corrections based upon unitarily-invariant indicators of iso-orbital regions. For the latter approaches, the OEP construction is greatly simplified. The kinetic-energy-based iso-orbital indicator $τ^W_σ(\re)/τ_σ(\re)$ will be discussed and plotted, along with an alternative exchange-based indicator.

References in corpus (4)

• Simple iterative construction of the optimized effective potential for orbital functionals, including exact exchange
• A critical assessment of the Self-Interaction Corrected Local Density Functional method and its algorithmic implementation
• Collectivity in the optical response of small metal clusters
• Spurious oscillations from local self-interaction correction in high energy photoionization calculations for metal clusters

Cited by in corpus (8)

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• Electrical response of molecular systems: the power of self-interaction corrected Kohn-Sham theory
• One-electron self-interaction and the asymptotics of the Kohn-Sham potential: an impaired relation
• First-principles derivation and properties of density-functional average-atom models
• Self-consistent implementation of locally scaled self-interaction-correction method
• Performance of the Constrained Minimization of the Total Energy in Density Functional Approximations: the Electron Repulsion Density and Potential