AB-INITIO GRADIENT-CORRECTED DENSITY-FUNCTIONAL MOLECULAR-DYNAMICS - INVESTIGATION OF STRUCTURAL AND DYNAMICAL PROPERTIES OF THE LI-8 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. Gradien ts of the Born-Oppenheimer ground state energy, obtained by iterative solution of the Kohn-Sham (KS) equations, are used to calculate the fo rces acting on atoms at each instantaneous configuration. The procedur e is suitable for detailed and accurate investigation of structural an d dynamical properties of small systems. This is illustrated by applyi ng the method to the study of individual isomers of the Li-8 cluster a t increasing excess energy. (C) 1997 Elsevier Science B.V.