Sent to CCL by: Susi Lehtola [susi.lehtola]^[alumni.helsinki.fi] On 10/17/2016 11:59 PM, Marcel Swart marcel.swart-#-icrea.cat wrote:
Finally, I would like to remind the blog entry on Nature Chemistry's The Sceptical Chymist: http://blogs.nature.com/thescepticalchymist/2014/11/five-years-of-polling-the-computational- chemistry-community.html where many arguments pro and contra have been put forward. To quote one of the godfathers of DFT: 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 (John Perdew, 2014)
Well, I'd say it boils down to just popularity (hype) and most of all, availability. Especially since most codes only have a limited few functionals available. Compare that to e.g. libxc which now has close to 400 functionals. Note: libxc is LGPL licensed, so it can be used also in closed-source and commercial codes!
It's also very hard for new functionals to break through, because most people don't follow up on the literature. New review articles don't help if they aren't read. Instead of the poll bringing in new information like review articles do, it's just reinforcing old preconceptions.
-- ----------------------------------------------------------------------- Mr. Susi Lehtola, PhD Chemist Postdoctoral Fellow susi.lehtola[]alumni.helsinki.fi Lawrence Berkeley National Laboratory http://www.helsinki.fi/~jzlehtol USA -----------------------------------------------------------------------