Approximation on computing partial sum of nonlinear differential eigenvalue problems

In computing the electronic structure and energy band in a system of multi-particles, quite a large number of problems are referred to the acquisition of obtaining the partial sum of densities and energies using the “first principle”. In the conventional method, the so-called self-consistency approach is limited to a small scale because of high computing complexity. In this paper, the problem of computing the partial sum for a class of nonlinear differential eigenvalue equations is changed into the constrained functional minimization. By space decomposition and perturbation method, a secondary approximating formula for the minimal is provided. It is shown that this formula is more precise and its quantity of computation can be reduced significantly