CCL: DFT Popularity Poll 2024

 Sent to CCL by: "Stefan  Grimme" [grimme:-:thch.uni-bonn.de]
 > I encourage the CCL community to resist the siren song of this poll. The
 entire point of science is that we have to give evidence to support a claim. A
 popularity poll yields no legitimate scientific information. If a paper came to
 me and justified its choice in KS-DFT functional based on popularity, I would
 reject it and tell the authors to read a review paper.
 I agree in part, but I think that this viewpoint is too extreme. Science is made
 by humans and not (yet) by machines and is
 therefore dependent on our experiences, goals, etc., i.e., on non-scientifically
 justifiable influences. The author of a
 benchmark paper on the performance of density functionals is also subject to
 these influences and therefore a review paper
 is also biased like a poularity poll (of course less in the best case).
 One can see this survey as a valid question in the social sciences. Are the most
 popular density functionals also those
 that perform well in benchmarks? The answer tells us also something about our
 scientific and publication system. The
 question of whether there is a "wisdom of the crowd" is certainly
 relevant and, in my opinion, important for the progress
 of science. For example why does it usually take a long time for new theories or
 methods to establish themselves on the "market"?
 But in any case, hard, reproducible scientific facts should be the first choice
 for making decisions about choosing a density functional
 or any other theoretical approximation, I agree with that without a doubt and we
 have given criteria, examples and decision trees for this
 problem in DFT in our Angew. paper recently (DOI: 10.1002/anie.202205735).
 Best
 Stefan