Modification of the DIIS method for diagonalizing large matrices

DOI10.1088/0305-4470/27/4/015MaRDI QIDQ4307115zbMATH OpenOpenAlexFDO

Authors Hanchul Kim, Byung Deok Yu, Jisoon Ihm

Publication date 11 December 1994

Published in Journal of Physics A: Mathematical and General (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1088/0305-4470/27/4/015

zbMATH Keywords

DIIS methodeigenvectorHamiltonian matricesill-formed matriceslarge matrixlaw-lying eigenspectralow-lying eigenstatesnumerical examplesquantum mechanical Schrödinger equationresidual minimization/direct inversion in the iterative subspace method

Mathematics Subject Classification ID

Iterative numerical methods for linear systems (65F10) Numerical computation of eigenvalues and eigenvectors of matrices (65F15)

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Cited in

(6)

• Matrix pseudo-spectroscopy: Iterative calculation of matrix eigenvalues and eigenvectors of large matrices using a polynomial expansion of the Dirac delta function
• A critical appraisal of the rediagonalization method for construction of diabatic levels
• Off-diagonal matrix elements: a modus tollens approach
• A new method for diagonalising large matrices
• On one-point iterations and DIIS
• An analysis for the DIIS acceleration method used in quantum chemistry calculations

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