We as organizers of the DFT-poll would like to bring forward (again) our motivations to hold
the DFT-popularity poll. We would not like the scientific community to misinterpret the aims,
nor the benefits of the results of the poll. As Victor Luaña pointed out, it can take a long time
to make people aware of strong points and weaknesses of currently available density
functionals, and one of the advantages of the DFT-poll is to raise awareness about new
developments in DFT.
For example, one comment we have received over the past few years:
“I have never even heard of PBE0, how come it is one of the most popular functionals ?”
The aims of the poll are:
(i) to probe the “preference of the community”, i.e., setting up a ranking of preferred DFT methods; and
(ii) provide a compilation of the “de facto quality” that this implies for the “average DFT computation”.
We feel that the results do provide some insight in current preferences. And interestingly , these preferences
do not always match with the best choice in terms of best agreement with accurate reference data.
The suggestion by Henry Rzepa to add the property of interest for the preference indeed would give
additional insights, which would be very valuable to the community at large.
In summary, we are simply monitoring what happens in the field of DFT and comment on how the choice
of the community differs from (or agrees with) reliable reference data. In that way, we do exactly what should be done,
namely "drive science through evidence and logic" or may be even "drive science back to evidence and logic”
(because, against all basic principles of science, the community often just follows blindly a fashion).
In the news-items from 2010-2012 we also included the number of citations according
to Web-Of-Science for all functionals involved; for some reason this was not updated
in 2013, but will be done again for the 2014 news-item
On 01 Jun 2014, at 21:07, Robert Molt Jr r.molt.chemical.physics!=!gmail.com <owner-chemistry#ccl.net> wrote: