[Wien] "Best" functional at the moment

Laurence Marks laurence.marks at gmail.com
Fri May 1 15:32:29 CEST 2026


I have not been watching functional development of late, so a question:
What is "best" at the moment in terms of a combination of speed/accuracy. I
do not want just band gaps, I want polarizability (e.g. Born charges), work
function, energy, electron dielectric constant and energy. (I would love to
also have forces, but I realise the issue.) I don't know if mTASK, TASK or
r2SCAN etc are best.


-- 
Emeritus Professor Laurence Marks (Laurie)
Northwestern University
Webpage <http://www.numis.northwestern.edu> and Google Scholar link
<http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en>
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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