Density Functional Theory popularity poll
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2017 edition of the Annual DFT Popularity Poll
Online poll
Open from June 1 until October 1, through this link.

Since 2010 we have been organizing an annual online popularity poll for density functionals where we probe the preferences of the computational chemistry community for their preferred Density Functional Theory (DFT) functionals. It all started with a presentation by Matthias Bickelhaupt (Feb. 2009) that showed the values of various chemical properties calculated using quite a number of different density functionals. Miquel Duran suggested, essentially, "averaging" a number of these values but with appropriate weightings applied that reflected how "good" the employed functionals were. Thus obtaining a "consensus" density functional result. This could then act as a measure of how well the computational chemistry community is doing if compared to state-of-the-art reference data.
Primera Divisió
  • wB97X-D
  • B2PLYP
  • B3LYP
  • B3LYP-D
  • B97-D
  • BHandH
  • BLYP
  • BP86
  • CAM-B3LYP
  • HSE
  • LC-wPBE
  • LDA
  • M06-2X
  • OLYP
  • PBE
  • PBE0 (PBE1PBE)
  • PW91
  • revPBE
  • RPA
  • TPSSh
Segona Divisió
  • B3PW91
  • DSD-BLYP
  • DSD-PBEP86
  • LB94
  • LC-PBE
  • M06
  • M06-L
  • MN12L
  • MVS
  • optB88-vdW
  • PW6B95
  • PWPB96-D3
  • revTPSS
  • revTPSS-D
  • RPBE
  • S12g
  • S12h
  • SAOP
  • SCAN
  • SSB-D
New functionals
  • MN15
  • PBE-QIDH
  • wB97X-V
  • B97M-V
  • wB97M-V
  • PBE-D
  • XX
  • XX
  • XX
  • XX
News item (last year)