Sharp estimation of convergence rate for self-consistent field iteration to solve eigenvector-dependent nonlinear eigenvalue problems

DOI10.1137/20M136606XMaRDI QIDQ5862811zbMATH OpenOpenAlexFDO

Authors Zhaojun Bai, Ren-Cang Li, Ding Lu

Publication date 10 March 2022

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

Full work available at URL https://arxiv.org/abs/2009.09022

zbMATH Keywords

nonlinear eigenvalue problemconvergence factorself-consistent field iterationlevel-shifted SCF

Mathematics Subject Classification ID

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

Abstract: We present a comprehensive convergence analysis for Self-Consistent Field (SCF) iteration to solve a class of nonlinear eigenvalue problems with eigenvector-dependency (NEPv). Using a tangent-angle matrix as an intermediate measure for approximation error, we establish new formulas for two fundamental quantities that optimally characterize the local convergence of the plain SCF: the local contraction factor and the local average contraction factor. In comparison with previously established results, new convergence rate estimates provide much sharper bounds on the convergence speed. As an application, we extend the convergence analysis to a popular SCF variant -- the level-shifted SCF. The effectiveness of the convergence rate estimates is demonstrated numerically for NEPv arising from solving the Kohn-Sham equation in electronic structure calculation and the Gross-Pitaevskii equation in the modeling of Bose-Einstein condensation.

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Cited in

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