Krylov subspace accelerated inexact Newton method for linear and nonlinear equations
Krylov subspace accelerated inexact Newton method for linear and nonlinear equations
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DOI：
10.1002/jcc.10108
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发表时间：
2004-02-01
影响因子：
3
通讯作者：
Harrison, RJ
中科院分区：
文献类型：
--
作者：
Harrison, RJ
描述了用于求解线性和非线性方程的 Krylov 子空间加速不精确牛顿 (KAIN) 方法，及其与迭代子空间方法中流行的直接反演的关系 [DIIS; Pulay, P., Chem Phys Lett 1980, 393, 73] 进行了分析。比较了这两种方法在简单测试方程中的应用以及势能面的最小能量交叉点的位置。 KAIN 的实现并不比 DIIS 更复杂，但可以适应更广泛的预处理，并且在预处理较差的情况下性能要好得多。通过完美的预处理，KAIN 与 DIIS 非常相似。由于这些原因，建议使用 KAIN 作为 DIIS 的替代品。 (C) 2003 年 Wiley 期刊公司。
A Krylov subspace accelerated inexact Newton (KAIN) method for solving linear and nonlinear equations is described, and its relationship to the popular direct inversion in the iterative subspace method [DIIS; Pulay, P., Chem Phys Lett 1980, 393, 73] is analyzed. The two methods are compared with application to simple test equations and the location of the minimum energy crossing point of potential energy surfaces. KAIN is no more complicated to implement than DIIS, but can accommodate a wider variety of preconditioning and performs substantially better with poor preconditioning. With perfect preconditioning, KAIN is shown to be very similar to DIIS. For these reasons, KAIN is recommended as a replacement for DIIS. (C) 2003 Wiley Periodicals, Inc.