A quick google search of the Minnesota Functionals will lead you to the wikipedia page on them where it will state the following:

M11-L: Local functional (0% HF exchange) with dual-range DFT exchange. Intended to be fast, to be good for transition metals, inorganic, organometallics and non-covalent interactions, and to improve much over M06-L.
M11: Range-separated hybrid functional with 42.8% HF exchange in the short-range and 100% in the long-range. Intended for main group thermochemistry, kinetics and non-covalent interactions, with an intended performance comparable to that of M06-2X, and for TD-DFT applications, with an intended performance comparable to M06-HF.

along with more descriptions of the rest of the functionals. Within each description it gives and an intended use for the functional. I was wondering if there exists a master-list with similar descriptions for all the currently existing functionals.

Does anyone know of any such list?

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    $\begingroup$ +1. It's an interesting question. There is probably no list of "all currently existing functionals", but there might be a list bigger than the Minnesota one you describe. A question that might get more answers is "What are some lists of DFT functionals?", then everyone can tell us whatever lists of DFT functionals they are aware of (perhaps in the one-topic-per-answer format). $\endgroup$ Commented Oct 16, 2020 at 2:03

2 Answers 2


While it doesn't include intended uses directly and isn't necessarily exhaustive, check out the list of exchange-correlation functionals implemented by Libxc. There are a lot! They also include the literature references for each functional.


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    $\begingroup$ Courtesy of yours truly $\endgroup$ Commented Oct 16, 2020 at 14:20
  • $\begingroup$ @SusiLehtola A fantastic project, it has saved me from having to implement functionals in QE myself again, now that the Libxc integration is implemented more fully :) $\endgroup$ Commented Oct 16, 2020 at 18:59

I don't think so. The Minnesota functional wiki page is a bit weird, since general density functional approximations don't have a page, and much more popular functionals like various LDAs, GGAs (e.g. BP86, PBE) and meta-GGAs (e.g. TPSS) haven't been described.

Most functionals are intended for ground-state energy calculations, while some are fit for properties (e.g. NMR shifts). However, the choice of the functional shouldn't follow just the original intent of the authors, but the actual performance of the functional for whatever it is you are doing. The exact functional should reproduce all properties exactly, but approximate functionals differ in their accuracy depending on what is studied.

There are several independent assessments of density functionals, and it is always good to check a few widely used functionals yourself against higher-level reference data to see which ones work for your purpose.


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