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Energy functional gradient corrections

The approach initiated by Lee et al. [28], was rapidly adopted and as a consequence, several kinetic energy conjoint gradient correction functionals were generated. In order to compare the behavior of kinetic energy density functionals constructed in the context of LS-DFT and some members of the... [Pg.56]

There have been various gradient corrected functional forms proposed for the correlation energy. One popular functional (not a correction) is due to Lee, Yang and Pan- (LYP) and has tlie form... [Pg.185]

A closer look at the original data published by Johnson, Gill, and Pople, 1993, reveals that use of the gradient-corrected LYP correlation functional instead of VWN increases atomization energies for non-hydride species quite significantly, while those containing hydrogen atoms are reduced. This rather systematic trend is portrayed in Table 9-2 for a few example cases. [Pg.155]

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See also in sourсe #XX -- [ Pg.39 , Pg.51 , Pg.52 , Pg.53 ]



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Correction function

Energy corrections

Energy gradient

Function gradient

Gradient corrections

Gradient-corrected functionals

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