I want to learn DFT for research purposes and I need to implement a toy DFT for pedagogical reasons. I would like some recommendations regarding resources like books, articles, or any other thing that will help in this matter.

  • $\begingroup$ Do you want to implement periodic calculations, molecular calculations, or both? $\endgroup$
    – wzkchem5
    Oct 28, 2021 at 13:09
  • $\begingroup$ @wzkchem5 for both $\endgroup$
    – sinecosine
    Oct 28, 2021 at 13:14
  • 1
    $\begingroup$ If you want to write a whole program you should probably start from some existing integral code - espicially if you are doing molecular calculations. Writing integral code is not particulary easy. $\endgroup$ Oct 28, 2021 at 14:58
  • 1
    $\begingroup$ If there's more interest I'd be happy to add a more detailed answer, the question as such is too broad. $\endgroup$
    – user784
    Oct 28, 2021 at 15:00
  • 4
    $\begingroup$ this is more or less a duplicate of mattermodeling.stackexchange.com/questions/1056/…. The top answer is a pretty good one. mattermodeling.stackexchange.com/a/1057/3606 $\endgroup$
    – Wesley
    Oct 28, 2021 at 15:48


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