We propose an algorithm to accelerate optimization when an objective function locally resembles a long narrow valley. In such a case, a conventional optimization algorithm usually wanders with too many tiny steps in the valley. The new algorithm approximates the valley bottom locally by a parabola that is obtained by fitting a set of successive points generated recently by a conventional optimization method. Then large steps are taken along the parabola, accompanied by fine adjustment to trace the valley bottom. The effectiveness of the new algorithm has been demonstrated by accelerating the Newton trust-region minimization method and the Levenberg–Marquardt method on the nonlinear fitting problem in exact diagonalization dynamical mean-field theory and on the classic minimization problem of the Rosenbrock’s function. Many times speedup has been achieved for both problems, showing the high efficiency of the new algorithm.

The first-principles electronic structure calculations made substantial contribution to study of high Tc iron-pnictide superconductors. By the calculations, LaFeAsO was first predicted to be an antiferromagnetic semimetal, and the novel bi-collinear antiferromagnetic order was predicted for α-FeTeα-FeTe. Moreover, based on the calculations the underlying mechanism was proposed to be Arsenic-bridged antiferromagnetic superexchange interaction between the next-nearest neighbor Fe moments. In this article, this physical picture is further presented and discussed in association with the elaborate first-principles calculations on LaFePO. The further discussion of origin of the magnetism in iron-pnictides and in connection with superconductivity is presented as well.