Kohn-Sham方程多层修正自适应有限元法的加速
On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation
摘要：
基于[G. Hu，X. Xie，F. Xu，J. Comput.物理、355（2018），436 - 449.]对于Kohn-Sham方程，本文利用i）进一步提高了效率。设计了一种数值方法，其策略是将非线性Hartree势和交换关联势分开处理; ii）采用特征对方法将算法并行化。详细分析了两种方法的可行性，并对新算法进行了完整的描述.通过大量的数值实验，与已有的结果相比，新方法的数值效率有了明显的提高，更适合于实际问题。
英文摘要：
Based on the numerical method proposed in [G. Hu, X. Xie, F. Xu, J. Comput. Phys., 355 (2018), 436-449.] for Kohn-Sham equation, further improvement on the efficiency is obtained in this paper by i). designing a numerical method with the strategy of separately handling the nonlinear Hartree potential and exchange-correlation potential, and ii).parallelizing the algorithm in an eigenpairwise approach. The feasibility of two approaches are analyzed in detail, and the new algorithm is described completely. Compared with previous results, a significant improvement of numerical efficiency can be observed from plenty of numerical experiments, which make the new method more suitable for the practical problems.
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