AB initio density functional molecular dynamics with gaussian basis: investigation of structural and dynamical properties of small metallic clusters

摘要

An ab initio molecular dynamics procedure implemented for parallel processing is presented. The method is based on gradient corrected density functionals for exchange and correlation employing Gaussian atomic basis. Sufficiently long trajectories can be calculated at an acceptable computational cost, allowing for analysis of dynamical behaviour of small metallic clusters. This is illustrated on examples of Lig and Li_9~+ clusters. It can be shown that different isomers, even those close in energy, can exhibit distinct dynamics, dependent on their particular type of structure.