From owner-chemistry@ccl.net Sun Jun 9 02:43:00 2024 From: "Sebastian Kozuch kozuch!=!bgu.ac.il" To: CCL Subject: CCL: DFT Popularity Poll 2024 Message-Id: <-55162-240609010737-4858-Ds3Qor3mzsbk0vqkT4dE9A : server.ccl.net> X-Original-From: Sebastian Kozuch Content-Language: en-US Content-Type: multipart/alternative; boundary="------------wUr0S4Zr0ugytuemYd1uvxBK" Date: Sun, 9 Jun 2024 08:07:15 +0300 MIME-Version: 1.0 Sent to CCL by: Sebastian Kozuch [kozuch]_[bgu.ac.il] --------------wUr0S4Zr0ugytuemYd1uvxBK Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 8bit Here we are again. This poll is NOT to see which functional is better, but to see which functional we like. And to have fun. Nobody is discussing if Taylor Swift is a better musician than Beethoven. But last time that Ludwig was in the top ten was in 1824. Best, Sebastian On 08/06/2024 21:40, Robert Molt r.molt.chemical.physics- -gmail.com wrote: > > 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. > > If only one person presents evidence against a thesis, all that > matters is that the evidence is reproducible and logical. The number > of individuals is claiming it is irrelevant. > > On 6/8/24 5:36 AM, Marcel Swart marcel.swart===gmail.com wrote: >> The annual DFT Popularity Poll is open again (until October 1, 2024): >> >> >> For more information: >> https://www.marcelswart.eu/dft-poll/index.html >> >> *Marcel Swart >> *ICREA Professor >> www.marcelswart.eu >> marcel.swart:-:icrea.cat >> >> /Disclaimer: >> I completely understand if you don't have time to work on this >> until normal business hours. I won't be expecting an immediate response./ >> > -- > Dr. Robert Molt Jr. > r.molt.chemical.physics,gmail.com -- ‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗ .........Sebastian Kozuch......... ......Department of Chemistry..... Ben-Gurion University of the Negev .........kozuch]![bgu.ac.il......... ......www.bgu.ac.il/~kozuch/...... ˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭ --------------wUr0S4Zr0ugytuemYd1uvxBK Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 8bit Here we are again.
This poll is NOT to see which functional is better, but to see which functional we like. And to have fun.
Nobody is discussing if Taylor Swift is a better musician than Beethoven. But last time that Ludwig was in the top ten was in 1824.

Best,
Sebastian

On 08/06/2024 21:40, Robert Molt r.molt.chemical.physics- -gmail.com wrote:

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.

If only one person presents evidence against a thesis, all that matters is that the evidence is reproducible and logical. The number of individuals is claiming it is irrelevant.

On 6/8/24 5:36 AM, Marcel Swart marcel.swart===gmail.com wrote:
The annual DFT Popularity Poll is open again (until October 1, 2024):


For more information:
https://www.marcelswart.eu/dft-poll/index.html

Marcel Swart
ICREA Professor
www.marcelswart.eu
marcel.swart:-:icrea.cat

Disclaimer:
I completely understand if you don't have time to work on this until normal business hours. I won't be expecting an immediate response.

-- 
Dr. Robert Molt Jr.
r.molt.chemical.physics,gmail.com

-- 
‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗‗
.........Sebastian Kozuch.........
......Department of Chemistry.....
Ben-Gurion University of the Negev
.........kozuch]![bgu.ac.il.........
......www.bgu.ac.il/~kozuch/......
˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭˭
--------------wUr0S4Zr0ugytuemYd1uvxBK-- From owner-chemistry@ccl.net Sun Jun 9 03:18:00 2024 From: "Stefan Grimme grimme-*-thch.uni-bonn.de" To: CCL Subject: CCL: DFT Popularity Poll 2024 Message-Id: <-55163-240609022657-13802-6u5dFZE0AXeoDNfgL2Ieew=server.ccl.net> X-Original-From: "Stefan Grimme" Date: Sun, 9 Jun 2024 02:26:52 -0400 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 From owner-chemistry@ccl.net Sun Jun 9 17:12:00 2024 From: "Marcel Swart marcel.swart-*-gmail.com" To: CCL Subject: CCL: DFT Popularity Poll 2024 Message-Id: <-55164-240609040557-656-/JfyXly3izeHuSu+D+8JXA a server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary="Apple-Mail=_14736B6E-050C-43FB-8467-ACC5DEB830EC" Date: Sun, 9 Jun 2024 10:05:33 +0200 Mime-Version: 1.0 (Mac OS X Mail 16.0 \(3774.600.62\)) Sent to CCL by: Marcel Swart [marcel.swart::gmail.com] --Apple-Mail=_14736B6E-050C-43FB-8467-ACC5DEB830EC Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 As a wise man once said: =E2=80=9CThe 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=E2=80=9D. = (https://blogs.nature.com/thescepticalchymist/2014/11/five-years-of-pollin= g-the-computational-chemistry-community.html) And a comment from this year: "Few new ones in there for me to go explore. Thanks." MS > On 8 Jun 2024, at 20:40, Robert Molt r.molt.chemical.physics- = -gmail.com wrote: >=20 > 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. >=20 > If only one person presents evidence against a thesis, all that = matters is that the evidence is reproducible and logical. The number of = individuals is claiming it is irrelevant. >=20 > On 6/8/24 5:36 AM, Marcel Swart marcel.swart=3D=3D=3Dgmail.com wrote: >> The annual DFT Popularity Poll is open again (until October 1, 2024): >>=20 >>=20 >> For more information: >> https://www.marcelswart.eu/dft-poll/index.html >>=20 >> Marcel Swart >> ICREA Professor >> www.marcelswart.eu >> marcel.swart:-:icrea.cat >>=20 >> Disclaimer: >> I completely understand if you don't have time to work on this until = normal business hours. I won't be expecting an immediate response. >>=20 > --=20 > Dr. Robert Molt Jr. > r.molt.chemical.physics,gmail.com = Marcel Swart ICREA Professor www.marcelswart.eu marcel.swart . icrea.cat Disclaimer: I completely understand if you don't have time to work on this until = normal business hours. I won't be expecting an immediate response. --Apple-Mail=_14736B6E-050C-43FB-8467-ACC5DEB830EC Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 As a wise man = once said:
=E2=80=9CThe 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=E2=80=9D.
(https://blogs.nature.com/thescepticalchym= ist/2014/11/five-years-of-polling-the-computational-chemistry-community.ht= ml)

And a comment from this = year:
"Few new ones in there for me to go explore. = Thanks."

MS

On 8 Jun 2024, at 20:40, Robert Molt = r.molt.chemical.physics- -gmail.com <owner-chemistry . ccl.net> = wrote:

=20 =20

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.

If only one = person presents evidence against a thesis, all that matters is that the evidence is reproducible and logical. The number of individuals is claiming it is irrelevant.

On 6/8/24 5:36 AM, Marcel Swart marcel.swart=3D=3D=3Dgmail.com wrote:
The annual DFT Popularity Poll is open again (until October 1, 2024):


For more information:
https://www.marcel= swart.eu/dft-poll/index.html

Marcel Swart
ICREA Professor
www.marcelswart.eu
marcel.swart:-:icrea.cat

Disclaimer:
I completely understand if you don't have time to work on this until normal business hours. I won't be expecting an immediate response.

--=20
Dr. Robert Molt Jr.
r.molt.chemical.physics,=
gmail.com


Marcel Swart
ICREA Professor
www.marcelswart.eu
marcel.swart . icrea.cat

Disclaimer:
I completely understand if you don't have time to work on this until normal business hours. I won't be expecting an immediate = response.

= --Apple-Mail=_14736B6E-050C-43FB-8467-ACC5DEB830EC--