I'm wondering specifically in the context of calculating physical properties from valence-electron-density data using DFT, MD, and or ML (machine learning).

  • 2
    $\begingroup$ I guess one can calculate practically everything that can be calculated from the full electron density, since one can always pre-tabulate the frozen core densities of atoms, add them to the valence electron density, and do regular property calculations. The resulting density will be only slightly off from the exact full density, since core electron densities are highly transferable. $\endgroup$
    – wzkchem5
    May 19, 2021 at 18:17
  • $\begingroup$ +1 to the question and also to the comment from @wzkchem5, which I think would be a good answer to the question: if "valence electron density" is just an approximation to the "full electron density" then the former can calculate most things that the latter can (except maybe something involving just the core electrons, for example the core ionization energy to remove an electron from the core). $\endgroup$ May 20, 2021 at 0:26
  • $\begingroup$ @wzkchem5 can you suggest any sources where I/the community can read up on Electron Densities, their properties and their various types? $\endgroup$
    – Pranoy Ray
    May 20, 2021 at 5:04
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    $\begingroup$ @PranoyRay I guess I don't have any material specially dedicated for electron densities at hand, but I think any quantum chemistry textbook, especially those published after year 2000 (the 20th century textbooks tend to focus mainly on wavefunctions), will have the things you want $\endgroup$
    – wzkchem5
    May 20, 2021 at 8:09
  • $\begingroup$ possible duplicate: mattermodeling.stackexchange.com/questions/2482/… $\endgroup$
    – wcw
    Jun 4, 2021 at 15:07