Dynamic properties of liquid metals and their free surface with first principles molecular dynamics

Résumé

This thesis presents a comprehensive study of the dynamic properties of liquid metals using Density Functional Theory in both the Kohn-Sham and Hohenberg-Kohn formulations. First, a novel procedure for local pseudopotentials is introduced along with some applications. Next, bulk liquid properties of mono- and multi- component systems are studied. Mode coupling theory is used in the study of complex behaviour of collective dynamics in some systems. Last but not least, free liquid surfaces are analyzed, including the study of their intrinsic profile as well as their collective dynamic properties at different dephts.