A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron Kohn-Sham Model
Year: 2023
Author: Guanghui Hu, Yedan Shen, Ting Wang, Jie Zhou, Guanghui Hu
Numerical Mathematics: Theory, Methods and Applications, Vol. 16 (2023), Iss. 3 : pp. 597–621
Abstract
In [Dai et al., Multi. Model. Simul. 18(4) (2020)], a structure-preserving gradient flow method was proposed for the ground state calculation in Kohn-Sham density functional theory, based on which a linearized method was developed in [Hu et al., EAJAM. 13(2) (2023)] for further improving the numerical efficiency. In this paper, a complete convergence analysis is delivered for such a linearized method for the all-electron Kohn-Sham model. Temporally, the convergence, the asymptotic stability, as well as the structure-preserving property of the linearized numerical scheme in the method is discussed following previous works, while spatially, the convergence of the $h$-adaptive mesh method is demonstrated following [Chen et al., Multi. Model. Simul. 12 (2014)], with a key study on the boundedness of the Kohn-Sham potential for the all-electron Kohn-Sham model. Numerical examples confirm the theoretical results very well.
You do not have full access to this article.
Already a Subscriber? Sign in as an individual or via your institution
Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/nmtma.OA-2022-0195
Numerical Mathematics: Theory, Methods and Applications, Vol. 16 (2023), Iss. 3 : pp. 597–621
Published online: 2023-01
AMS Subject Headings:
Copyright: COPYRIGHT: © Global Science Press
Pages: 25
Keywords: Kohn-Sham density functional theory gradient flow model structure-preserving linear scheme convergence analysis.
Author Details
-
Second-order Sobolev gradient flows for computing ground state of ultracold Fermi gases
Zhang, Xuelin | Wang, HanquanJournal of Computational and Applied Mathematics, Vol. 451 (2024), Iss. P.116096
https://doi.org/10.1016/j.cam.2024.116096 [Citations: 0] -
Towards chemical accuracy using a multi-mesh adaptive finite element method in all-electron density functional theory
Kuang, Yang | Shen, Yedan | Hu, GuanghuiJournal of Computational Physics, Vol. 518 (2024), Iss. P.113312
https://doi.org/10.1016/j.jcp.2024.113312 [Citations: 0]