File:Cartoon scf cycle.png

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Original file(700 × 725 pixels, file size: 181 KB, MIME type: image/png)

Summary

Cartoon of the logical flow of a self-consistent Kohn-Sham DFT calculation. Figure from M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients, Rev. Mod. Phys. 64, 1045 (1992).

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Date/TimeThumbnailDimensionsUserComment
current16:12, 8 December 2020Thumbnail for version as of 16:12, 8 December 2020700 × 725 (181 KB)Andrea Ferretti (talk | contribs)Cartoon of the logical flow of a self-consistent Kohn-Sham DFT calculation. Figure from M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, ''Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients'', Rev. Mod. Phys. '''64''', 1045 (1992).

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