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Annual DFT Popularity Poll 2018 is open (No replies)

marcelswart
6 months ago
marcelswart 6 months ago

Dear all,

the 2018 edition of the annual DFT Popularity Poll is open:
http://www.surveymoz.com/s/DFTPoll2018/

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.

Full details of the poll can be found here:
http://www.marcelswart.eu/dft-poll/
including links to the results and news-item for the 2017 edition:
http://www.marcelswart.eu/dft-poll/2017.html#start

See below for the list of density functionals that are included in the 2018 edition.
If you think some functionals are missing, please send their names to [email protected]
to be included as one of the 10 additional functionals to be included in Segona Divisió.

Marcel Swart
Matthias Bickelhaupt
Miquel Duran

In the Primera Divisió:
B2PLYP
B3LYP
B3LYP-D
B97-D
B97M-V
BP86
CAM-B3LYP
HSE
LC-wPBE
M06-2X
PBE
PBE-D
PBE0
(PBE1PBE)
PW91
PWPB96-D3
revPBE
TPSSh
wB97M-V
wB97X-D
wB97X-V

In the Segona Divisió:
Segona Divisió
B3PW91
BHandH
BLYP
DSD-BLYP
DSD-PBEP86
LC-PBE
LDA
M06
M06-L
OLYP
optB88-vdW
PW6B95
revTPSS
revTPSS-D
RPA
RPBE
S12g
SAOP
SCAN
SSB-D




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Ab initio (from electronic structure) calculation of complex processes in materials