Becke 88 exchange functional

Here j SDA timkind of accurate pure DFT LSDA non-gradient-corrected exchange functional alluded to in section 7.2.3.4b, is the KS-orbital-based HF exchange energy functional of Eq. (7.30), is the Becke 88 exchange functional mentioned above, is the Vosko, Wilk, Nusair function (VWN, or Slater VWN, SVWN... 

DFl BLYP Becke exchange functional (Slater exchange plus correction involving the gradient of electron density) (21). Lee, Yang, Parr correlation functioned with local and non-local (gradient-dependent) terms (22). 

Among the methods that calculate the species electronic structure, DPT has gained an important position. Specifically, the Becke exchange functional [43] coupled with the Lee-Yang-Parr functional [44], which is widely known as B3LYP, is often used because it was one of the first to allow calculations for large molecules. 

BLYP Becke exchange functional and Lee-Yang-Parr correlation functional... 

BP86 Becke exchange functional with gradient corrections of Perdew... 

BVWN Becke exchange functional and Vosko, Wolk, Nusair correlation... 

BLYP Becke correlation functional with Lee, Yang, Parr exchange Gradient-corrected... 

Becke formulated the following gradient-corrected exchange functional based on the LDA exchange functional in 1988, which is now in wide use ... 

Pure DFT methods are defined by pairing an exchange functional with a correlation functional. For example, the well-known BLYP functional pairs Becke s gradient-corrected exchange functional with the gradient-corrected correlation functional of Lee, Yang and Parr. 

A. D. Becke, Density-functional thermochemistry. III. The role of exact exchange, /. Chem. Phys., 98, 5648 (1993). 

For the function F two main classes of realizations have been put forward (see in particular Adamo, di Matteo, and Barone, 1999). The first one is based on a GGA exchange functional developed by Becke, 1988b. As outlined above, this functional is abbreviated simply as B (sometimes one also finds B88)... 

The second class of GGA exchange functionals use for F a rational function of the reduced density gradient. Prominent representatives are the early functionals by Becke, 1986 (B86) and Perdew, 1986 (P), the functional by Lacks and Gordon, 1993 (LG) or the recent implementation of Perdew, Burke, and Emzerhof, 1996 (PBE). As an example, we explicitly write down F of Perdew s 1986 exchange functional, which, just as for the more recent PBE functional, is free of semiempirical parameters ... 

Neuman, R., Handy, N. C., 1995, Investigations Using the Becke-Roussel Exchange Functional , Chem. Phys. Lett., 252, 19. 

Proynov, E., Chermette, H., Salahub, D. R., 2000, New T-Dependent Correlation Functional Combined with a Modified Becke Exchange , J. Chem. Phys., 113, 10013. 

B3LYP Becke s three-parameter exchange functionals and Lee, Yang, and Parr s correlation functionals... 

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