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

TL;DR

This paper introduces a generalized OEP formalism for SIC in TD-DFT using a double set of orbitals, extending the Slater approximation's validity and aiding computationally demanding calculations.

Contribution

It develops a generalized SIC-OEP and Slater approximation framework that broadens applicability and simplifies complex TD-DFT SIC computations.

Findings

Extended Slater approximation domain of validity.

Applicable to cluster and molecular systems.

Facilitates linear regime SIC calculations.

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.