Talk:Pseudopotential

Apparently Hellmann's entry in Wikipedia says he died 1938, so how did he introduce the pseudopotential approximation in the 1940's? —Preceding unsigned comment added by 69.202.70.179 (talk) 02:47, 16 October 2007 (UTC)

Has been fixed by now. Djr32 (talk) 18:43, 13 October 2008 (UTC)

Energy consistent pseudopotentials

Energy consistent pseudopotentials are not mentioned here, they are widely used needs to be included. — Preceding unsigned comment added by Annaberdiyev (talk • contribs) 05:33, 16 January 2019 (UTC)

Phillips

Phillips pseudopotential section is confusing. It probably doesn't need a section on its own — Preceding unsigned comment added by Annaberdiyev (talk • contribs) 05:35, 16 January 2019 (UTC)

Addition of another verification study to the further reading section

I will add the reference

Bosoni, Emanuele; Beal, Louis; Bercx, Marnik; Blaha, Peter; Blügel, Stefan; Bröder, Jens; Callsen, Martin; Cottenier, Stefaan; Degomme, Augustin; Dikan, Vladimir; Eimre, Kristjan; Flage-Larsen, Espen; Fornari, Marco; Garcia, Alberto; Genovese, Luigi; Giantomassi, Matteo; Huber, Sebastiaan P.; Janssen, Henning; Kastlunger, Georg; Krack, Matthias; Kresse, Georg; Kühne, Thomas D.; Lejaeghere, Kurt; Madsen, Georg K. H.; Marsman, Martijn; Marzari, Nicola; Michalicek, Gregor; Mirhosseini, Hossein; Müller, Tiziano M. A.; Petretto, Guido; Pickard, Chris J.; Poncé, Samuel; Rignanese, Gian-Marco; Rubel, Oleg; Ruh, Thomas; Sluydts, Michael; Vanpoucke, Danny E. P.; Vijay, Sudarshan; Wolloch, Michael; Wortmann, Daniel; Yakutovich, Aliaksandr V.; Yu, Jusong; Zadoks, Austin; Zhu, Bonan; Pizzi, Giovanni (14 November 2023). "How to verify the precision of density-functional-theory implementations via reproducible and universal workflows". Nature Reviews Physics. 6 (1): 45-58. doi:10.1038/s42254-023-00655-3.

to the "Further reading" section of the article. This open access study is a much more comprehensive successor to the already cited 2016 science paper by K. Lejaeghere et al. Both are community papers. In comparison, the new study covers more chemical elements and considerably more chemical environments. This gives more insights into the strengths and limitations of the pseudopotential approximation, e.g., when considering lanthanides. Transferability of pseudopotentials is also covered because of the different chemical environments for each element. Furthermore, the supplementary part S16 of the new study discusses improvements to pseudopotentials that were made during the work. These also affect two of the pseudopotential libraries mentioned in the article, i.e., the PseudoDojo and SSSP libraries.

If there are any objections to citing this new study, we can discuss this here.

In general I wonder whether this article should have a section on successes and limitations of pseudopotentials. The pseudopotential approximation in the end is an approximation, though a very successful one. For the layman it is difficult to intuitively see where this approximation is good and where it faces challenges. Probably at the moment this question is not yet extensively researched, but I think this is only a matter of time. GreSebMic (talk) 16:59, 6 January 2024 (UTC)