2021/03/04 by Guanghui Hu, Hu, Guanghui, Hehu Xie +3 · 1 citation
Computer Science · Mathematics · Physics and Astronomy · #Differential Equations and Numerical Methods #FOS: Mathematics #Magnetic properties of thin films #Matrix Theory and Algorithms #Numerical Analysis (math.NA)
paper · pdf · doi:10.48550/arxiv.2103.02824
openalex publication_date 2021/03/04 · openalex created_date 2022/10/14 · openalex updated_date 2026/07/28
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.