AB initio molecular dynamics for liquid metals

TLDR: It is shown that the exact calculation of the electronic groundstate at each MD timestep is feasible using modern iterative matrix diagonalization algorithms and together with the use of ultrasoft pseudopotentials, ab initio MD simulations can be extended to open-shell transition metals with a high density of states at the Fermi-level.

Abstract: In recent years, ab initio molecular dynamics (MD) techniques have made a profound impact on the investigation of the structure of the electronic and dynamic properties of liquid and amorphous materials In this paper, recent developments in this field are reviewed and it is shown that the exact calculation of the electronic groundstate at each MD timestep is feasible using modern iterative matrix diagonalization algorithms Together with the use of ultrasoft pseudopotentials, ab initio MD simulations can be extended to open-shell transition metals with a high density of states at the Fermi-level The technique is applied to a number of interesting cases: (a) liquid simple metals (Li, Na, Al, Ge), (b) liquid transition metals (Cu, V), and (c) the transition from a liquid metal to an amorphous semiconductor by the rapid quenching of Ge