Dynamic properties of liquid metals and their free surface with first principles molecular dynamics
- Luis Enrique González Tesedo Director
Defence university: Universidad de Valladolid
Fecha de defensa: 30 June 2017
- José Manuel López Rodríguez Chair
- Enrique Chacón Fuertes Secretary
- Noël Jakse Committee member
Type: Thesis
Abstract
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.