| 求解一类非线性特征值问题的Newton型混合算法 |
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| 引用本文： | 郑华,高卫国.求解一类非线性特征值问题的Newton型混合算法[J].复旦学报(自然科学版),2008,47(2):206-212. |
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| 作者姓名： | 郑华 高卫国 |
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| 作者单位： | 复旦大学,数学科学学院,上海,200433 |
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| 基金项目： | 国家重点基础研究发展计划(973计划) |
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| 摘 要： | 电子结构计算中产生的非线性特征值问题通常采用自洽场(SCF)的迭代算法,并结合电荷密度混合技巧改善收敛行为.在特征值单重的假设下利用向量值函数微分的相关理论,给出了一种Newton型混合的SCF迭代算法.对简化模型的数值例子表明,该算法有较好的收敛性质.
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| 关 键 词： | 自洽场 电荷密度 电荷密度混合 Newton型混合 |
| 文章编号： | 0427-7104(2008)02-0206-07 |
| 修稿时间： | 2007年4月9日 |
A Newton Type Mixing Algorithm for Solving a Class of Nonlinear Eigenvalue Problem |
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| ZHENG Hua,GAO Wei-guo.A Newton Type Mixing Algorithm for Solving a Class of Nonlinear Eigenvalue Problem[J].Journal of Fudan University(Natural Science),2008,47(2):206-212. |
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| Authors: | ZHENG Hua GAO Wei-guo |
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| Abstract: | Self consistent field (SCF) is widely used to solve the nonlinear eigenvalue problem arising from electronic structure calculations, which is always integrated with the technique so-called charge density mixing to improve the convergence. Under the assumptions that all eigenvalues are simple, a Newton type mixing technique is presented in SCF iteration by using the theory of derivative of vector-valued function. Numerical examples show that the convergence of this new algorithm is very fast. |
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| Keywords: | SCF charge density charge density mixing Newton type mixing |
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