Kohn-Sham ab initio molecular dynamics study of liquid Al near melting -: art. no. 134206

A comprehensive study of static, dynamic and electronic properties of liquid 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 Al.