A Second-Variational Prediction Operator for Fast Convergence in Self-Consistent Electronic-Structure Calculations
A Second-Variational Prediction Operator for Fast Convergence in Self-Consistent Electronic-Structure Calculations
复制标题
自洽电子结构计算中快速收敛的二阶变分预测算子
DOI：
10.2320/matertrans.45.1422
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发表时间：
2004
影响因子：
1.2
通讯作者：
M. Kohyama
中科院分区：
文献类型：
--
作者：
Akitaka Sawamura;M. Kohyama
在平面波赝势方法框架下，我们提出了一种新的方法来减少电子结构计算中达到自洽所需的迭代次数。用二次变分方法近似求解Kohn-Sham方程，然后与Broyden算法的一种变形相结合，得到了一种预报算子。不仅对于半导体表面，而且对于在费米能级附近或在磁矩发生阈值附近具有大的态密度的金属间化合物，都能相当有效地达到自洽。当磁矩出现时，它与我们的预测算子相比，收敛得更顺利。
We propose a new way to reduce the number of iterations required to reach self-consistency in electronic-structure calculations in the framework of the plane-wave pseudopotential method. A prediction operator is derived from the procedure to solve the Kohn-Sham equation approximately on the basis of a second-variational approach, and then combined with a variant of Broyden's algorithm. The self-consistency is reached quite efficiently not only for semiconductor surfaces but also for intermetallic compounds either with large density of states around the Fermi level or near a threshold for the occurrence of the magnetic moment. When the magnetic moment emerges, it converges more smoothly with our prediction operator than otherwise.