Density Functional Theory popularity poll

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Results for the 2010 edition of the Annual DFT Popularity Poll

We have recently hosted the IXth Girona Seminar, which had Density Functional Theory as one of the topics. One of the things that came up was the popularity of current density functionals, and how these could be used to generate a "consensus" DFT method (PACO, Popularity Adapted Consensus Object) by taking a linear combination of a number of popular DFT methods.

This "consensus" PACO method will probably be more accurate than the GFSRPM method that was also revealed during the conference, and therefore we have setup a popularity poll for density functional methods for the year 2010.

The number of density functionals was limited by choice to 20, with 5-10 places reserved for additional suggestions; in future editions this will be extended (see the rules). People could add their choice for the best (and worst) density functional in an online-poll. Options were either "like", "neutral", "hate" or no answer at all ("Vot en blanc", "None Of The Above").

The poll was open until Oct. 1, after which a ranking has been made.


The PACO20xx functionals will be applied to a small number of typical applications (see the news-item). For all of these CCSD(T) or experimental reference data are available.

Poll 2010

The 2010 edition was online until Oct. 1, and looked as indicated in this PDF file.

List of functionals

alphabetical order
B2PLYP, B3LYP, B3LYP*, B3PW91, B97-D, BHandH, BLYP, BP86, CAM-B3LYP, LDA (SVWN5, PW92), mPW1K, M06-2X, M06-L, PBE, PBE0 (PBE1PBE), OLYP, revTPSS-D, SAOP, SSB-D, TPSSh

additional suggestions (chronological order)
LB94, revTPSS, tau-HCTH, M05-2X, LC-wPBE, HSE, XLYP, X3LYP, M05, PW91