On the Convergence of the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory

DOI10.1137/130911032zbMath1319.65041arXiv1302.6022OpenAlexW2073829819MaRDI QIDQ2923358

Xin Liu, ZaiWen Wen, Xiao Wang, Ya-Xiang Yuan

Publication date: 15 October 2014

Published in: SIAM Journal on Matrix Analysis and Applications (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1302.6022

zbMATH Keywords

global convergencenonlinear eigenvalue problemlocal convergenceKohn-Sham equationself-consistent field iterationdiscretized HamiltonianKohn-Sham total energy functional

Mathematics Subject Classification ID

Numerical solution of nonlinear eigenvalue and eigenvector problems (65H17) Numerical computation of matrix exponential and similar matrix functions (65F60)

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