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

Abstract

In this paper we employ two distinct approaches – all-electron 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) C₆ 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.