An unconditionally energy-stable and orthonormality-preserving iterative scheme for the Kohn-Sham gradient flow based model

DOI10.1016/j.jcp.2023.112670arXiv2307.15782MaRDI QIDQ6187645

Jisheng Kou, Huangxin Chen, Shuyu Sun, Xiuping Wang

Publication date: 31 January 2024

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/2307.15782

zbMATH Keywords

gradient flowdensity functional theoryenergy stabilityorthonormality-preserving schemes

Mathematics Subject Classification ID

Mathematical programming (90Cxx) Numerical methods for partial differential equations, initial value and time-dependent initial-boundary value problems (65Mxx) Numerical methods for partial differential equations, boundary value problems (65Nxx)

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