Correlation functional in screened‐exchange density functional theory procedures

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 ( c OS,0 = c SS,0 = 1, c OS,1 = −1.5, c OS,2 = −0.644, c SS,1 = −0.5, and c SS,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. © 2017 Wiley Periodicals, Inc.