0
$\begingroup$

What is the difference between these four approaches?

My current understanding is that Hartree-Fock uses only 1 slater-determine (accounting for antisymmetry) but neglects correlation between electrons. HF orbitals are primarily determined self-consistently.

DFT is the idea that there is a functional (presently unknown) that maps energy in terms of density. Hohenberg and Kohn found a proof that it exists but did not actually find it.

$E[p] = T[p] + E(EE)[P] + E(EN)[P]$

I am rather confused about where kohn-sham theory fits into all of this. Is it's entire purpose simply to define kinetic energy? How does it do this?

$\endgroup$
  • 3
    $\begingroup$ The Kohn-Sham formalism reintroduced the orbital approximation into DFT with a little twist. I recommend reading in a textbook about it, as the topic itself is a little too broad for this site. $\endgroup$ – Martin - マーチン Dec 9 '19 at 1:41
  • $\begingroup$ @Martin-マーチン I do not have a textbook that covers this material because it is not always covered in foundational physical chemistry courses/textbooks. I do not have the funds to purchase an entire textbook for only one unit of material for a course. Any help would be very appreciated. $\endgroup$ – Harley McFarlen Dec 9 '19 at 11:43
  • $\begingroup$ I understand the predicament. I was a student once and did not always have the funds for all books. Especially highly specialised are expensive. Talk to your librarian about the books that are available, that sometimes also are looking for recommendations to buy new stock. You won't learn the specifics of computational chemistry from a physical chemistry book. $\endgroup$ – Martin - マーチン Dec 9 '19 at 12:20
  • $\begingroup$ @Martin-マーチン I really do not need specifics. We covered the very basic in our phys chem course. He wants us to understand the "ingredients" in each. We do not need the nitty gritty details. $\endgroup$ – Harley McFarlen Dec 9 '19 at 17:31

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Browse other questions tagged or ask your own question.