Research For Prediction Arithmetic Of Au Atomic Cluster Steady Structure

The Atomic Clusters Structure Prediction research is one of the vital and modern issues in Physics and Chemistry. It is significant to confirm the Clusters' stable structure ,because of that the Cluster's characters is depended by it's structure .But it's unavailable to observe the real structures of clusters applying today's apparatus and method .So scholars suppose the potential energy model, by abstracting and simplify the cluster structure, change the issue to a mathematics question ,and resolve it with the modern computer science and technology.Physical scientist suppose serials of potential energy model different in applicability or precision, such as widely used Lennard-Jones model, Tersoff and Gupta-likemodel etc . The main methods are Molecular Dynamics Method, Simulate Anneal Arithmetic, Monte-Karlo Method etc. However no matter what kind of the model is, the resolvent will be ascribed to NP-Hard problem on computer theory science at last.According to the Lennard-Jones potential energy and the abstract of the problem of Atom Cluster, a related arithmetic model is found . Then solved the 3D arithmetic model, chiefly discussed three aspects: the selection about initialization of Cluster structure, the calculation of the best structure on local position, the jumping strategy. At last, a method of gradient descent by advanced step to get the local minimum is formulated and some good jumping strategy to get the global minimum are also given out.Suppose a concrete quasiphysical and anthropopathic algorithm. Through calculating by computer and comparing with the former results, it is proved that the quasiphysical and anthropopathic algorithm is effective to the research for Cluster 3D-Structure.