Abstract:Initial configuration plays an important role in molecular dynamics (MD) simulation. Based on ab initio MD simulation used widely, we here first introduce a global search method for the ground state structure of clusters. We think that during a simulation, each type of atoms in cluster should be in equivalent sites when we choose the initial configuration. Thus, our proposal is an improvement in eliminating the "unequal" in traditional annealing technology, and the results should be more convinced. Moreover, o… Show more
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