EFFECTS OF SEMICORE ELECTRONS ON THE STRUCTURE OF LIQUID RUBIDIUM - AN AB-INITIO MOLECULAR-DYNAMICS SIMULATION

The effects of semicore electrons on the structural and electronic pro perties of liquid rubidium are studied by an ab initio molecular-dynam ics simulation based on the density functional theory in the local-den sity approximation and on the ultrasoft pseudopotential. It is shown t hat the repulsive interaction between ions due to the overlap of the w avefunctions of the semicore 4p electrons plays an important role in t he structure of liquid rubidium as well as in the electronic density o f states under high pressures.