The Efficient Heuristic Algorithm On Prediction For Steady Structure Of Au Atomic Cluster

Atomic clusters is Steady congery, which is formed by mutual force of serval to serval thousand atoms, its physical and chemical nature often changes along with the number of its atom.The prediction for the best steady structure of atomic clusters is a century hard problem in the research field of computer, physics, chemistry, life science and so on, it is a NP-Hard problem.Atomic clusters will be greatly used in the field of nanophase material, catalyst, micro-electronics, biology and so on.Currently the generic method to predict the structure of Au atomic clusters is legitimately to simplify its internal structure,and build its physical model,then change the physical model to mathematic model and solve the model.Studing the potential energy models between atoms has much effect on the prediction for the best steady structure of atomic clusters, and the potential model which is used extensively is experience potential, self-consistent potential,tight binding potential,and I choose Lenard-Jones potential energy model in this paper.In fact, the prediction for the the best steady structure of Au atomic clusters is solving a NP-Hard problem,currently the main method to solve the NP-Hard problem mainly contains the Monte-Karlo algorithm,and the Simulated Annealing algorithm,Basin-Hopping method, Molecular Dynamics method.According to atomic mutual action potential model,giving the problem on prediction for the best Steady structure of Au atomic clusters, and building the mathematic model for the problem on prediction for the best Steady structure of Au atomic clusters , according to the mathematic model,proposing the generic process to solve the problem with quasiphysical method,and introduce gradient method and changing step length gradient method of quasiphysical method.In connection with the deficiency of quasiphysical method,I propose global changing strategy and virtual atom strategy,which is called quasisociological strategy,and the way to solve problem with quasiphysical algorithm and quasisociological strategy is called the quasiphysical and quasisociological algorithm. Through massive calculation, when the number of atoms between 2 and 84, the result has reached the international advanced level.