Comparison of van der Waals coefficient C₆ of sodium clusters obtained via spherical jellium background model and all-electron ab initio method

Issue title: Alkali Metal Clusters

Guest editors: G. Maroulisx and P. Calaminiciy

Article type: Research Article

Authors: Banerjee, Arup^{a; *} | Harbola, Manoj K.^b

Affiliations: [a] Laser Physics Application Division, Raja Ramanna Centre for Advanced Technology, Indore 452013, India | [b] Department of Physics, Indian Institute of Technology, Kanpur, U.P 208016, India | [x] Department of Chemistry, University of Patras, Greece | [y] Departamento de Quimica, CINVESTAV, Centro De Investigacion Y De Estudios Avanzados, Av. Instituto Politecnico Nacional, 2508, A.P. 14-740, Mexico, D.F. 07000, Mexico

Correspondence: [*] Corresponding author. E-mail: [email protected].

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.

DOI: 10.3233/JCM-2007-75-604

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 7, no. 5-6, pp. 373-381, 2007