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简单混合SCF算法的变形形式的收敛性及其进一步分析

On the Convergence of Simple Mixing SCF Algorithm's Variants and Further Analysis
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摘要 量子力学中的电子结构问题往往采用自洽场(SCF)迭代的算法.在UWP假设条件下,分析简单混合SCF算法的变形形式的收敛性,另外讨论简单混合的Tchebycheff改进方法的参数问题,最后给出一组新参数来改善收敛性.将此混合方法应用到SCF迭代过程中,观察简化模型的数值例子和物理实例,得到了较好的表现效果. In quantum mechanics, Self-Consistent-Field （SCF）algorithms are well used in electronic structure calculations. With the assumption of UWP, the convergence of the simple mixing SCF algorithm＇s variants is analyzed. Besides, the parameters in the Tchebycheff Type algorithm and its variants are discussed. Finally, a group of new parameters are proposed to improve the convergence. Applying the method in the SCF iteration steps and numerically a satisfied result is obtained.
作者 周修启
机构地区 复旦大学数学科学学院
出处 《复旦学报（自然科学版）》 CAS CSCD 北大核心 2010年第4期498-505,共8页 Journal of Fudan University：Natural Science
关键词 自治场 密度矩阵 电荷密度混合 简单混合 SCF density matrix charge density mixing simple mixing
分类号 O241.7 [理学—计算数学]
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参考文献11

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复旦学报（自然科学版）
2010年 第4期

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