Comparison of van der Waals coefficient C$_{6}$ of sodium clusters obtained via spherical jellium background model and all-electron ab-initio method

Details Comparison of van der Waals coefficient C$_{6}$ of sodium clusters obtained via spherical jellium background model and all-electron ab-initio method Comparison of van der Waals coefficient C$_{6}$ of sodium clusters obtained via spherical jellium background model and all-electron ab-initio method

2008-01-09

arxiv.org/abs/0801.1424v1

Physics

Atomic and Molecular Clusters

15 pages including 2 figures. To be published in Journal of Computational Methods in Science and Engineering

Scientific paper

In this paper we employ two distinct approaches - all-electron \textit{ab initio} method and the spherical jellium background model- within time dependent density functional theory to calculate the long range dipole-dipole dispersion coefficient (van der Waals coefficient) $C_{6}$ of sodium atom clusters containing even number of atoms ranging from 2 to 20 atoms. The dispersion coefficients are obtained via Casimir-Polder relation. All the calculations are carried out with local density approximation for exchange-correlation energy functional. These two sets of results are compared to assess the accuracy of jellium based results and to ascertain the effect of detail ionic structure of the clusters on the van der Waals coefficient.

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