There are many GGA functionals like PW91, PBE, and BLYP. However the most popular functional is the PBE.

What is the reason PBE functional so popular?

  • 2
    $\begingroup$ Popular for what application? Is it possible to elaborate on your application? $\endgroup$ – Alone Programmer May 3 '20 at 1:41
  • $\begingroup$ It's always a good idea to write abbreviations out explicitly the first time you use them. $\endgroup$ – Peter Morgan May 3 '20 at 14:32
  • $\begingroup$ I will rephrase the question with details $\endgroup$ – Thomas May 3 '20 at 14:40
  • $\begingroup$ Some (absolutely not representative data) on popular (as in the populus votes) functionals: marcelswart.eu/dft-poll $\endgroup$ – Martin - マーチン May 10 '20 at 23:18

Here is an introduction to DFT functionals: https://dft.uci.edu/pubs/RCFB08.pdf

In short, the Perdew-Burke-Ernzerhof (PBE) functional is very popular because it is a non-empirical functional with reasonable accuracy over a wide range of systems. While PBE is typically not the most accurate GGA (generalized gradient approximation) functional for a given system, it usually is not too far off either. Empirical functionals offer better accuracy for systems they are parametrized for, e.g. "BLYP has smaller errors for main-group organic molecule energetics", but fail in others.


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