Ab initio gradient corrected density functional molecular dynamics: investigation of structural and dynamical properties of the Li8 cluster

An ab initio molecular dynamics procedure based on gradient corrected density functionals for exchange and correlation with Gaussian atomic basis (AIMD-GDF) has been implemented for parallel processing. Gradients of the Born-Oppenheimer ground state energy, obtained by iterative solution of the Kohn-Sham (KS) equations, are used to calculate the forces acting on atoms at each instantaneous configuration. The procedure is suitable for detailed and accurate investigation of structural and dynamical properties of small systems. This is illustrated by applying the method to the study of individual isomers of the Li8 cluster at increasing excess energy.