Improved Self-consistent Field Iteration for Kohn–Sham Density Functional Theory

DOI10.1137/23m1558215MaRDI QIDQ6150467

Fei Xu, Qiumei Huang

Publication date: 6 March 2024

Published in: Multiscale Modeling & Simulation (Search for Journal in Brave)

zbMATH Keywords

accelerationKohn-Sham density functional theoryself-consistent field iteration

Mathematics Subject Classification ID

Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Schrödinger operator, Schrödinger equation (35J10) Numerical solution of nonlinear eigenvalue and eigenvector problems (65H17) Fixed-point iterations (47J26)

Cites Work

• An \(h\)-adaptive finite element solver for the calculations of the electronic structures
• Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory
• On the Convergence of the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory
• On the Convergence of the Self-Consistent Field Iteration for a Class of Nonlinear Eigenvalue Problems
• Electronic Structure
• A Class of Methods for Solving Nonlinear Simultaneous Equations
• Iterative Procedures for Nonlinear Integral Equations

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