AB-INITIO MOLECULAR-DYNAMICS BASED ON NONLOCAL DENSITY-FUNCTIONAL PROCEDURE WITH GAUSSIAN-BASIS - STUDY OF STRUCTURAL AND TEMPERATURE BEHAVIOR OF METALLIC CLUSTERS

An ab-initio molecular dynamics procedure without precalculation of th e Born-Oppenheimer energy surface based on an iterative non-local dens ity functional method employing Gaussian atomic basis has been develop ed. Analytical gradients are calculated and used for the propagation o f nuclei. Sufficiently long trajectories can be calculated at an accep table computational cost, allowing for analysis of dynamical behaviour of small metallic clusters. This is illustrated on an example of the Lis cluster. Temperature behaviour of different type of isomers has be en investigated. Calculated power spectra allow to identify the presen ce of more than one isomeric forms along the given trajectories.