2023
DOI: 10.4208/nmtma.oa-2022-0195
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A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron Kohn-Sham Model

Guanghui Hu Guanghui Hu,
Yedan Shen Yedan Shen,
Ting Wang Ting Wang
et al.

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 st… Show more

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