Effects of exchange-correlation functionals on the structure and the photoionization dynamics of Na40 versus Na92 cluster

Abstract

SynopsisWe study the photoionization properties of the Nan (n=40 and 92) clusters in a spherical jellium frame using the Kohn-Sham density functional method. Two well known form of exchange-correlation (xc) functional in the framework of local density approximation (LDA) with Gunnarsson-Lundqvist parametrization[1] are employed: i) the electron self-interaction correction (LDA-SIC) [1] and ii) the van Leeuwen and Baerends model potential (LDA-LB94) [1].