Year: 2023
Author: Aihui Zhou, Xiaoying Dai, Liwei Zhang, Aihui Zhou
Numerical Mathematics: Theory, Methods and Applications, Vol. 16 (2023), Iss. 1 : pp. 1–25
Abstract
To obtain convergent numerical approximations without using any orthogonalization operations is of great importance in electronic structure calculations. In this paper, we propose and analyze a class of iteration schemes for the discretized Kohn-Sham Density Functional Theory model, with which the iterative approximations are guaranteed to converge to the Kohn-Sham orbitals without any orthogonalization as long as the initial orbitals are orthogonal and the time step sizes are given properly. In addition, we present a feasible and efficient approach to get suitable time step sizes and report some numerical experiments to validate our theory.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/nmtma.OA-2022-0026
Numerical Mathematics: Theory, Methods and Applications, Vol. 16 (2023), Iss. 1 : pp. 1–25
Published online: 2023-01
AMS Subject Headings:
Copyright: COPYRIGHT: © Global Science Press
Pages: 25
Keywords: Gradient flow based model density functional theory orthogonality preserving scheme convergence temporal discretization.