Improved Slater approximation to SIC-OEP

TL;DR

This paper introduces a simplified and accurate version of the SIC-OEP method in DFT, improving formal properties and demonstrating effectiveness on model molecules.

Contribution

A new simplified SIC-OEP scheme that maintains key formal properties and enhances accuracy in DFT calculations.

Findings

The new scheme is both simple and accurate.

It fulfills key formal properties of the original approach.

Demonstrates improved results on model molecules.

Abstract

We propose a simplification of the Optimized Effective Potential (OEP) applied to the Self Interaction Correction (SIC) scheme of Density Functional Theory (DFT). The new scheme fulfills several key formal properties and turns out to be both simple and accurate. We show examples of applications on model molecules in terms of observables known to be especially sensitive to details of the SIC-OEP approach.