State-of-the-art eigensolvers for electronic structure calculations of large scale nano-systems

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

Natural Sciences, Physics, Condensed Matter Physics +15

Iterative minimization techniques for<i>ab initio</i>total-energy calculations: molecular dynamics and conjugate gradients

M. C. Payne, M. P. Teter, D. C. Allan et al. · Reviews of Modern Physics · 1992 · 9.6K citations

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Convergence acceleration of iterative sequences. the case of scf iteration

Péter Pulay · Chemical Physics Letters · 1980 · 2.6K citations

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The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices

Ernest R. Davidson · Journal of Computational Physics · 1975 · 2.5K citations

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Improved <scp>SCF</scp> convergence acceleration

P. Pulay · Journal of Computational Chemistry · 1982 · 1.3K citations

Computing, Computer Science, Algorithms +9