CCL: PBE for inorganic chemistry



 Sent to CCL by: "Marcel  Swart" [marcel.swart+/-icrea.cat]
 Yes, totally agree that the original papers should be cited, and the relevant
 reviews/perspectives/etc.
 (which you can find on the DFT Poll pages: http://www.marcelswart.eu/dft-poll/reviews.html#start; I
 noticed that I had not yet added the Truhlar Chemical Science paper:
 http://dx.doi.org/10.1039/C6SC00705H, which will be added
 today).
 But, why not cite the DFT Poll? As John Perdew says:
 The DFT popularity poll is somewhat like citation analysis: It measures (but in
 a different way) how
 well a functional has been received by a set of readers and users.  There are
 many reasons why some
 functionals are received better than others: accuracy, reliability, wide
 applicability, computational
 efficiency, well-founded construction, availability in standard codes,
 reputation of the functional and
 its authors, historical priority, novelty, and even hype.  The poll has to be
 seen as measuring all these
 things, and perhaps more. To the extent that the polled scientists use rational
 criteria, the results of
 the poll can point other scientists toward good or interesting functionals
 http://blogs.nature.com/thescepticalchymist/2014/11/five-years-of-polling-the-computational-
 chemistry-community.html
 Marcel
 On 25 Jul 2018, at 14:07, Robert Molt r.molt.chemical.physics:-:gmail.com
 <owner-chemistry[]ccl.net>
 wrote:
 It's not just bad form for a journal, it is not a legitimate justification for
 using a KS-DFT functional. A
 popularity contest is not science. Why would you cite a popularity contest
 instead of scientific
 evidence? Is a popularity contest more valuable than empirical evidence
 published in countless review
 articles one can easily google?
 Cite the original articles in which a scientist worked very hard to develop the
 functional. Cite review
 articles that comparatively examine KS-DFT theory, including functionals. Cite
 articles which examine
 empirical benchmarking of functionals.