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Correlation functional in screened‐exchange density functional theory procedures
Author(s) -
Chan Bun,
Kawashima Yukio,
Hirao Kimihiko
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24882
Subject(s) - density functional theory , hybrid functional , correlation , set (abstract data type) , measure (data warehouse) , computer science , mathematics , algorithm , chemistry , computational chemistry , data mining , geometry , programming language
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.