Kohn-Shamab initiomolecular dynamics study of liquidAlnear melting

Abstract

A comprehensive study of static, dynamic and electronic properties of liquid $\mathrm{Al}$ in a thermodynamic state near its triple point was performed by means of 205-particle ab initio molecular dynamics simulations using Kohn-Sham density-functional theory and the Langevin equation of motion. The good agreement of the results with experimental findings shows that the use of this technique to achieve a reliable description of the behavior of liquid metals, including their dynamic properties, is not beyond current computational capacities, at least in the case of simple liquid metals such as $\mathrm{Al}$.