A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron KohnSham Model

DOI10.4208/NMTMA.OA-2022-0195MaRDI QIDQ6151257zbMATH OpenOpenAlexFDO

Authors Yedan Shen, Ting Wang, J. Zhou, Guanghui Hu

Publication date 11 March 2024

Published in Numerical Mathematics: Theory, Methods and Applications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2303.03878

zbMATH Keywords

convergence analysisgradient flow modelKohn-Sham density functional theorylinear schemestructure-preserving

Mathematics Subject Classification ID

Time-dependent Schrödinger equations and Dirac equations (35Q41) Stability and convergence of numerical methods for initial value and initial-boundary value problems involving PDEs (65M12) Mesh generation, refinement, and adaptive methods for the numerical solution of initial value and initial-boundary value problems involving PDEs (65M50) Finite element, Rayleigh-Ritz and Galerkin methods for initial value and initial-boundary value problems involving PDEs (65M60) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05)

Abstract: In [Dai et al, Multi. Model. Simul., 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, accepted] 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., 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.

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