Examination of self interaction correction methods for Na clusters

1999/06/16 by K. Yoshizaki, Akira Ono, A. Ono +4
Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #Condensed Matter (cond-mat) #FOS: Physical sciences #Spectroscopy and Quantum Chemical Studies #cond-mat #nanoparticles nucleation surface interactions

paper · pdf · doi:10.48550/arxiv.cond-mat/9906230

10 pages, 1 figure

arxiv created 1999/06/16 · openalex publication_date 1999/06/16 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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.

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