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Abstract
The effects of semicore electrons on the structural and electronic properties of liquid rubidium are studied by an ab initio molecular-dynamics simulation based on the density functional theory in the local-density approximation and on the ultrasoft pseudopotential. It is shown that the repulsive interaction between ions due to the overlap of the wavefunctions of the semicore 4 p electrons plays an important role in the structure of liquid rubidium as well as in the electronic density of states under high pressures.
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