Ab initio molecular dynamics applied to the dynamics of liquid metals and to the metal-non-metal transition

Abstract

In recent years, ab initio molecular dynamics (MD) techniques have made a profound impact on the investigation of the structural, electronic and dynamic properties of liquid and amorphous materials. In this paper the authors' approach is described, which is based on a plane-wave basis set and an exact calculation of the electronic groundstate at each MD time step. The description of the electron-ion interaction by optimized ultrasoft pseudopotentials allows transition metals and first-row elements to be treated efficiently. The method has been applied to several systems, including liquid transition metals, amorphous semiconductors and simple metals, with great success. Here it is demonstrated that the technique is powerful enough to allow the investigation of dynamic properties of 1-Li and of the metal-non-metal transition in expanded Hg.