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This document discusses the Davidson diagonalization method and its application to electronic structure calculations. The Davidson method is a subspace iterative diagonalization approach that appends modified (preconditioned) residue vectors to the subspace during iterations, unlike Krylov space methods. The original Davidson method converges fast for diagonally dominant matrices but slower otherwise. Improved versions were developed that generate new expansion vectors in different ways to address this, suc

Author

fangzhou

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EN