摘要
本文研究了多重散射波X_α计算的迭代和初始单电子能级确定问题。提出了“动态势混合法”实现加快SCF迭代收敛;提出了“缩小角量子数l”方法以准确确定初始单电子能级。
In this article, the SCF iteration and the starting one-electron energies searching of Multiple Scattering X_αcalculations were investigated. The SCF interation is done by means of the 'dynamic potential mixture' method and the starting one-electron energies searching is done by means of the 'reduce angular momentum quantum number 1' method.
出处
《贵州大学学报(自然科学版)》
1991年第3期189-192,共4页
Journal of Guizhou University:Natural Sciences
关键词
自洽场
收敛
单电子能级
MS-Xα
Multiple scattering wave X_α, SCF iteration, One-electron energy level