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DFT Popularity Poll 2019: the 10th edition! (No replies)

6 years ago

marcelswart 6 years ago

Dear all,

the annual DFT Popularity Poll has started again. And this year it is a special one,

because it is the tenth edition!

After discussing the results of the previous editions, and seeing the discrepancies

between the Primera/Segona Divisió, and the Properties (3rd question), we decided

to go back to the roots, and discard the 3rd question (Properties).

For instance, the winner of 2018 (PBE) is found at positions 19-31 (out of 40),

for the 11 properties of the 3rd question, which is inconsistent.

As discussed on CCL by Tom Manz, the popularity of a density functional approximation (DFA)

is not just the result of its accuracy, but also other factors play a role

(ease of convergence, availability, computational expense, etc.):

Since the accuracy of the DFAs can be found in reviews in the literature (as listed on

popularity of DFAs is well suited for the popularity poll to probe the preferences of

the computational chemistry and physics communities, and compile the quality of

the “average” DFT computation.

The survey can be found at:

The results for the 2018 poll, including the data for all functionals, can be found at:

Marcel Swart

Matthias Bickelhaupt

Miquel Duran