Acceleration of self-consistent field iteration for Kohn-Sham density functional theory

DOI10.1016/J.AML.2024.109422MaRDI QIDQ7023912zbMATH OpenFDO

Authors Fengmin Ge, Fusheng Luo, Fei Xu

Publication date 21 February 2025

Published in Applied Mathematics Letters (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/J.AML.2024.109422

zbMATH Keywords

accelerationKohn-Sham density functional theoryself-consistent field iteration

Mathematics Subject Classification ID

Numerical solution of nonlinear eigenvalue and eigenvector problems (65H17)

Cites work

• Advances in iterative methods for nonlinear equations
• Elliptic preconditioner for accelerating the self-consistent field iteration in Kohn-Sham density functional theory
• Improved Self-consistent Field Iteration for Kohn–Sham Density Functional Theory
• Iterative Procedures for Nonlinear Integral Equations
• On the Convergence of the Self-Consistent Field Iteration for a Class of Nonlinear Eigenvalue Problems
• On the convergence of the self-consistent field iteration in Kohn-Sham density functional theory
• Sharp estimation of convergence rate for self-consistent field iteration to solve eigenvector-dependent nonlinear eigenvalue problems

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