Acceleration of Self-Consistent Electronic-Structure Calculations: Storage-Saving and Multiple-Secant Implementation of the Broyden Method
Acceleration of Self-Consistent Electronic-Structure Calculations: Storage-Saving and Multiple-Secant Implementation of the Broyden Method
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自洽电子结构计算的加速：Broyden 方法的存储节省和多割线实现
DOI：
10.2320/matertrans1989.40.1186
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发表时间：
1999
影响因子：
1.2
通讯作者：
Mikio Kaji
中科院分区：
文献类型：
--
作者：
Akitaka Sawamura;M. Kohyama;T. Keishi;Mikio Kaji
在求解联立非线性方程的 Broyden 方法的基础上，我们提出了加速自洽电子结构计算的有效计算方案。这些方案旨在在有限存储条件下实现更平滑和更快的收敛，涉及近似拟牛顿矩阵的存储节省表示，即使在迭代历史数据被部分丢弃时，该表示在数学上也是有效的。此外，为了避免数值不稳定，动态确定满足多重割线条件的向量空间。 Si (011) 表面模型的自洽电子结构计算证实了该方案的效率和稳定性。
On the basis of the Broyden method to solve simultaneous nonlinear equations, we present efficient computational schemes for acceleration of self-consistent electronic-structure calculations. The schemes, designed to achieve smoother and faster convergence on limited-storage conditions, involve a storage-saving representation of an approximate quasi-Newton matrix mathematically valid even when iteration history data are partially discarded. Moreover, to avoid numerical instability, a vector space where the multiple-secant condition is satisfied is determined dynamically. The efficiency and stability of the schemes is confirmed by the self-consistent electronic-structure calculations of a Si (011) surface model.