Examination of self interaction correction methods for Na clusters

TL;DR

This paper evaluates the effectiveness of Harrison's self interaction correction method for sodium clusters, finding it unsuitable for large clusters but effective for atomic systems, and suggests modifications for better applicability.

Contribution

It provides a critical assessment of Harrison's self interaction correction method for Na clusters and proposes applying it only to the Hartree term for improved results.

Findings

The method performs well for atomic systems.

It does not work well for large Na clusters.

Non-diagonal Lagrange multiplier effects are negligible.

Abstract

We examine whether the self interaction correction method by Harrison, which does not introduce the spherical single particle density approximation to energy functional, can be applied to Na clusters. We show that it does not work well, especially, for large clusters, though it works well for atomic systems. We suggest that it is better to apply this method only to the Hartree term. We also show that the effects of non-diagonal Lagrange multiplier originating from the orthonormality of single particle orbitals are negligible.