Talk:Korringa–Kohn–Rostoker method

Focus of article
I'm not an expert on the KKR method but from what I know I have the impression that the article misses the main points and strengths of the method. To my understanding a unique aspect of the KKR method in comparison to other DFT implementations is the appearance of the Dyson equation in the formalism. This gives a direct path to deal with "distortions" of the potential in a crystal, e.g., due to single impurities or similar reasons.

The article instead mentions accuracy as a main point. While it is true that the KKR method does not use any pseudopotential approximation like in PAW approaches (e.g. VASP) and also does not involve a linearization like in the LAPW approach (e.g. Wien2k), I don't think that this is the main point for the usage of the method. On the one hand the linearized description can be overcome within the LAPW framework by extending the basis set with local orbitals and on the other hand the KKR method has its own nitty-gritties making high-precision calculations difficult, for example the Voronoi construction entering the setup of the unit cell.

Nowaday's KKR is also implemented as a Green function method in comparison to the wavefunction approach most DFT implementations use. I don't see the term "Green function" in the article.

As mentioned I am not an expert on the KKR method and thus I can't really nicely modify the article to clarify these aspects, but maybe there is another person who feels qualified to do this and agrees with the statement that the focus is wrong.

GreSebMic (talk) 13:18, 21 July 2021 (UTC)