From owner-chemistry@ccl.net Mon Jun 10 10:30:00 2024 From: "Ralf Tonner-Zech ralf.tonner-x-uni-leipzig.de" To: CCL Subject: CCL: DFT Popularity Poll 2024 Message-Id: <-55165-240609043542-16766-0iJJwONwauzqU8L0Cs57tw%x%server.ccl.net> X-Original-From: Ralf Tonner-Zech Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Sun, 9 Jun 2024 10:35:27 +0200 MIME-Version: 1.0 Sent to CCL by: Ralf Tonner-Zech [ralf.tonner-.-uni-leipzig.de] Another perspective on the poll. I use the results of the poll to explain to students in my DFT lecture that choosing a density functional often has a psychological component rather than (or in addition to) a performance component. People "like" or "dislike" functionals. Especially non-experts are not rarely guided by this. The poll gives nice evidence by showing that usage of a functional is not necessarily correlated to the performance for a given task. Best, Ralf. Am 08.06.2024 um 20:40 schrieb Robert Molt r.molt.chemical.physics- -gmail.com: > 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 > ---- Prof. Dr. Ralf Tonner-Zech Theoretische Chemie komplexer Materie Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie Fakultät für Chemie und Mineralogie Universität Leipzig Linnéstraße 2 04103 Leipzig GERMANY Ph +49-(0)341-97-36401 +49-(0)341-97-36500 (Sec.) www.tonner-group.org ---- From owner-chemistry@ccl.net Mon Jun 10 11:05:00 2024 From: "Abdelkader Majouri majouri.abdelkader1993(~)gmail.com" To: CCL Subject: CCL: DFT Popularity Poll 2024 Message-Id: <-55166-240610014044-5883-gtvYJwapujSrFo5NB0D/7w=-=server.ccl.net> X-Original-From: Abdelkader Majouri Content-Type: multipart/alternative; boundary="000000000000429e9b061a82961a" Date: Mon, 10 Jun 2024 06:40:17 +0100 MIME-Version: 1.0 Sent to CCL by: Abdelkader Majouri [majouri.abdelkader1993[A]gmail.com] --000000000000429e9b061a82961a Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable As a new specialist in computational quantum chemistry, It was so exciting to read all in this conversation about poll and all reports are important. On my view, we don=E2=80=99t have the priorities to like or polling a funct= ional then other function cause all are approximations and the same functional is good for a system and not good for other. We must try each other till we find a convergence. Something for fun, it=E2=80=99s a philosophy and when we have 2 approximati= ons that not means one is true and second is false. A little far, Humans hands and visions perhaps need more discover=E2=80=A6 *Dr Majouri Abdelkader* *---------------------* *P.h D student at ENSIT* *University of Tunis, 92, Avenue 9 avril 1938, Tunis - 1 007* *Laboratory of Nanomaterials Nanotechnology and Energy, Faculty of Sciences of Tunis University of Tunis, El Manar, 2092 TunisNational Higher School of Engineers of Tunis[+216] 56 04 05 38* On Mon, Jun 10, 2024 at 00:06 Marcel Swart marcel.swart-*-gmail.com < owner-chemistry---ccl.net> wrote: > As a wise man once said: > =E2=80=9CThe DFT popularity poll is somewhat like citation analysis: It m= easures > (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 a= ll > 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: > > 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 i= s > 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.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 > > > > > *Marcel Swart*ICREA Professor > www.marcelswart.eu > marcel.swart*o*icrea.cat > > > > *Disclaimer:I completely understand if you don't have time to work on thi= s > until normal business hours. I won't be expecting an immediate response.* > > --000000000000429e9b061a82961a Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
As a new specialist in computational quantum chemistry, I= t was so exciting to read all in this conversation about poll and all repor= ts are important. On my view, we don=E2=80=99t have the priorities to like = or polling a functional then other function cause all are approximations an= d the same functional is good for a system and not good for other. We must = try each other till we find a convergence.
Something= for fun, it=E2=80=99s a philosophy and when we have 2 approximations that = not means one is true and second is false. A little far, Humans hands and v= isions perhaps need more discover=E2=80=A6

<= i>Dr Majouri Abdelkader
-----= ----------------
P.h D student at ENSIT
University of Tunis, 92, Avenue 9 avril 1938, Tunis - 1 007
Laboratory of Nanomaterials Na= notechnology and Energy, Faculty of Sciences of Tunis University of Tunis, = El Manar, 2092 Tunis
National Higher School of Engineers of Tunis
[+2= 16] 56 04 05 38

=

O= n Mon, Jun 10, 2024 at 00:06 Marcel Swart marcel.swart-*-gmail.com <own= er-chemistry---ccl.net> wrote:
As a wise man once said:
= =E2=80=9CThe DFT popularity poll is somewhat like citation analysis: It mea= sures (but in a different way) how well a functional has been received by a= set of readers and users.=C2=A0 There are many reasons why some functional= s are received better than others: accuracy, reliability, wide applicabilit= y, computational efficiency, well-founded construction, availability in sta= ndard codes, reputation of the functional and its authors, historical prior= ity, novelty, and even hype.=C2=A0 The poll has to be seen as measuring all= these things, and perhaps more. To the extent that the polled scientists u= se rational criteria, the results of the poll can point other scientists to= ward good or interesting functionals=E2=80=9D.

And a comment from th= is 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*o*ccl.net> wrote:

=20 =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=3Dg= mail.com wrote:
=20 The annual DFT Popularity Poll is open again (until October 1, 2024):


For more information:
https://www.marcelswart.eu/dft-poll/index.html
=20

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

Disclaimer:
I=C2=A0completely understand=C2=A0if you don't=C2=A0have time= =C2=A0to work on this until=C2=A0norm= al=C2=A0business hours.=C2=A0<= span style=3D"font-size:11px">I won't be expecting=C2=A0an=C2=A0immediate response.

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


Marcel Swart
ICREA Profe= ssor
www.marcelswart.eu
marcel.swart*o*icre= a.cat


Disclaimer:
I=C2=A0completely understand= =C2=A0if you don't=C2=A0have time= =C2=A0to work on this until=C2=A0normal=C2=A0business hours.=C2=A0I won&#= 39;t be expecting=C2=A0an=C2=A0immedi= ate response.

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