Time-dependent Generalized SIC-OEP formalism and Generalized SIC-Slater approximation

TL;DR

This paper introduces a simplified, time-dependent self-interaction correction method using the OEP approach, with a new approximation called Generalized SIC-Slater that improves upon traditional SIC methods.

Contribution

The paper develops a new simplified time-dependent SIC method using OEP and introduces the Generalized SIC-Slater approximation, enhancing accuracy over traditional SIC-Slater/KLI.

Findings

The Generalized SIC-OEP scheme effectively simplifies TD-SIC calculations.

The Generalized SIC-Slater approximation significantly improves accuracy.

The new methods outperform traditional SIC-Slater/KLI formalisms.

Abstract

We propose a simplification of the full "2 sets" Time dependent Self Interaction Correction (TD-SIC) method, applying the Optimized Effective Potential (OEP) method. The new resulting scheme is called time-dependent "Generalized SIC-OEP". A straightforward approximation, using the spatial localization of one set of orbitals, leads to the "Generalized SIC-Slater" formalism. We show that it represents a great improvement compared to the traditional SIC-Slater/KLI formalisms.