An adaptive preconditioning scheme for the self-consistent field iteration and generalized stacking fault energy calculations

DOI10.1016/j.cpc.2024.109300MaRDI QIDQ6592764

Bin Wen, Sitong Zhang, Xingyu Gao, Haifeng Song

Publication date: 26 August 2024

Published in: Computer Physics Communications (Search for Journal in Brave)

zbMATH Keywords

density-functional theoryFLAPWKerker preconditionerself-consistent field methods

Mathematics Subject Classification ID

Quantum theory (81-XX) Statistical mechanics, structure of matter (82-XX)

Cites Work

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• Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation
• A first-principles measure for the twinnability of FCC metals
• Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory
• Two classes of multisecant methods for nonlinear acceleration

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