CCL: PBE for inorganic chemistry
- From: "Marcel Swart"
<marcel.swart,+,icrea.cat>
- Subject: CCL: PBE for inorganic chemistry
- Date: Wed, 25 Jul 2018 12:04:54 -0400
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.