From owner-chemistry:~at~: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 ----