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J Comput Chem. 2017 Oct 15;38(27):2307-2315. doi: 10.1002/jcc.24882. Epub 2017 Jul 18.

Correlation functional in screened-exchange density functional theory procedures.

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Graduate School of Engineering, Nagasaki University, Bunkyo 1-14, Nagasaki-shi, Nagasaki, 852-8521, Japan.
RIKEN Advanced Institute for Computational Science, 7-1-26 Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo, 650-0047, Japan.


In the present study, we have explored several prospects for the further development of screened-exchange density functional theory (SX-DFT) procedures. Using the performance of HSE06 as our measure, we find that the use of alternative correlation functionals (as oppose to PBEc in HSE06) also yields adequate results for a diverse set of thermochemical properties. We have further examined the performance of new SX-DFT procedures (termed HSEB-type methods) that comprise the HSEx exchange and a (near-optimal) reparametrized B97c (cOS,0  = cSS,0  = 1, cOS,1  = -1.5, cOS,2  = -0.644, cSS,1  = -0.5, and cSS,2  = 1.10) correlation functionals. The different variants of HSEB all perform comparably to or slightly better than the original HSE-type procedures. These results, together with our fundamental analysis of correlation functionals, point toward various directions for advancing SX-DFT methods.


DFT; correlation functional; molecular geometry; screened exchange; semiconductor bandgap; thermochemistry


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