Density-Functional Molecular-Dynamics Method

Abstract

A detailed description for a density-functional molecular-dynamics{(DF-MD)} method is presented. The method enables us to carry outfirst-principles {MD} simulations. Several aspects on the physicalbackground and numerical implications are discussed by comparingthe {DF-MD} method with standard local-density electronic-structurecalculation methods and by demonstrating some small-scale simulations.Recent applications of the method to molecules, microclusters, surfacesand solids are briefly reviewed.