On The Convergence Of The Variants Of Simple Mixied SCF Algorithm And Further Analysis

In quantum mechanics,people always use the Self-Consistent-Field(SCF) algorithms for Hartree-Fock and Kohn-Sham electronic calculations,and improve the convergence with Level-shifting technique or other mixing techniques.This paper introduces the convergence of the simple mixing algorithrn,its Tchebycheff's type algorithm and further variants under the assumption of UWP.Besides,this paper analyses the parameters in the simple mixing algorithm,finally,gives a group of new parameters to improve the convergence.We apply the method in the SCF iteration steps and numerically obtain a satisfying result.