Exact exchange optimized effective potential and self-compression of stabilized jellium clusters

Details Exact exchange optimized effective potential and self-compression of stabilized jellium clusters Exact exchange optimized effective potential and self-compression of stabilized jellium clusters

2005-08-22

arxiv.org/abs/physics/0508157v2

Phys. Rev. B 73, 113106 (2006)

Physics

Atomic and Molecular Clusters

7 pages, RevTex, 5 eps figures, 2 tables

Scientific paper

10.1103/PhysRevB.73.113106

In this work, we have used the exchange-only optimized effective potential in the self-consistent calculations of the density functional Kohn-Sham equations for simple metal clusters in stabilized jellium model with self-compression. The results for the closed-shell clusters of Al, Li, Na, K, and Cs with $N=$2, 8, 18, 20, 34, and 40 show that the clusters are 3% more compressed here than in the local spin density approximation. On the other hand, in the LSDA, neglecting the correlation results in a contraction by 1.4%.

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