Comparison of self-interaction-corrections for metal clusters

2002/02/13 by C Legrand, E Suraud, E. Suraud +2 · 11 citations
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #High-pressure geophysics and materials #Machine Learning in Materials Science

paper · doi:10.1088/0953-4075/35/4/333

openalex publication_date 2002/02/13 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30

Abstract

We present a simple density-averaged approach to the self-interaction-correction (SIC) methods of density functional theory. We discuss both formal properties and applications, considering particularly metal clusters as test cases. We show that the density averaged ansatz exhibits crucial, original (as compared to other SIC schemes) properties such as unitary robustness and applicability to semi-classical approaches. It is ideally suited to systems with well defined length and energy scales such as simple metal clusters.

Citations

• The physics of simple metal clusters: self-consistent jellium model and semiclassical approaches
• Separable Dual Space Gaussian Pseudo-potentials
• Self-interaction correction to density-functional approximations for many-electron systems

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