Polarizibilities as a test of localized approximations to the self-interaction correction

TL;DR

This paper introduces the Generalized SIC-Slater scheme, a new self-interaction correction method within the optimized effective potential framework, and tests its effectiveness on polarizability calculations for various molecular and cluster systems.

Contribution

The paper presents a novel simplified self-interaction correction scheme, the Generalized SIC-Slater, and demonstrates its application to compute polarizabilities in diverse systems.

Findings

The new method accurately predicts static polarizabilities.

It outperforms standard SIC-Slater in test cases.

The approach is applicable to both molecular and metallic clusters.

Abstract

We present applications of the recently introduced ``Generalized SIC-Slater'' scheme which provides a simple Self-Interaction Correction approximation in the framework of the Optimized Effective Potential. We focus on the computation of static polarizabilities which are known to constitute stringent tests for Density Functional Theory. We apply the new method to model H chains, but also to more realistic systems such as C4 (organic) chains, and less symmetrical systems such as a Na5 (metallic) cluster. Comparison is made with other SIC schemes, especially with the standard SIC-Slater one.