The Generalized SIC-OEP formalism and the Generalized SIC-Slater approximation (stationary and time-dependent cases)

Abstract

We present a generalized formulation of the Optimized Effective Potential (OEP) approach to the Self Interaction Correction (SIC) problem in Time Dependent (TD) Density Functional Theory (DFT). The formulation relies on the introduction of a double set of single electron orbitals. It allows the derivation of a generalized Slater approximation to the full OEP formulation, which extends the domain of validity of the standard Slater approximation. We discuss both formal aspects and practical applications of the new formalism and give illustrations in cluster and molecules. The new formalism provides a valuable ansatz to more elaborate (and computationally very demanding) full TD OEP and full TD SIC calculations especially in the linear domain.

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Cited by in corpus (3)

• The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules
• Implementation of Perdew-Zunger self-interaction correction in real space using Fermi-Löwdin orbitals
• An alternate well-founded way to treat the center-of-mass correlations: use of a local center-of-mass correlations potential