The Realization of a Fast and Effective Optimization Method on Atomic Structure

抄録

The purpose of this paper is to present a new general approach to solve ground-state energies of the double-electron systems in a uniform magnetic field, in which the basic element of evolution is the set in the solution space, rather than the point. The paper defines the Cell Evolutionary Algorithm, which implements such a view of the evolution mechanism. After we get the optimal set in which the optimal solution may be, then this approach applies the embedded search method to obtain the optimal solution. We tested this approach on atomic structure, and results show that it can improve not only the efficiency but also the accuracy of the calculations as they relate to this specific problem.