http://wiki.max-centre.eu/index.php?action=history&feed=atom&title=File%3ACartoon_scf_cycle.png File:Cartoon scf cycle.png - Revision history 2026-04-27T10:24:34Z Revision history for this page on the wiki MediaWiki 1.42.1 http://wiki.max-centre.eu/index.php?title=File:Cartoon_scf_cycle.png&diff=446&oldid=prev Andrea Ferretti: 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). 2020-12-08T16:12:42Z <p>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, &#039;&#039;Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients&#039;&#039;, Rev. Mod. Phys. &#039;&#039;&#039;64&#039;&#039;&#039;, 1045 (1992).</p> <p><b>New page</b></p><div>== Summary ==<br /> 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, &#039;&#039;Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients&#039;&#039;, Rev. Mod. Phys. &#039;&#039;&#039;64&#039;&#039;&#039;, 1045 (1992).</div> Andrea Ferretti