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Gradient-type density-dependent exchange

All three terms are again functionals of the electron density, and functionals defining the two components on the right side of Equation 57 are termed exchange functionals and correlation functionals, respectively. Both components can be of two distinct types local functionals depend on only the electron density p, while gradient-corrected functionals depend on both p and its gradient, Vp. ... [Pg.273]

Turning to the Il-type of exchange-correlation functionals, the small density condition (4.507) delivers the gradient correctedXa model, taking its best fitting form as the A -dependent Fade approximant (Lee Parr, 1990) ... [Pg.500]

There is only one new type of computation that has to be carried out for DFT this is evaluation of the exchange-correlation functional, a local operator dependent upon the density and density gradients. Computationally, the Fock matrix element of this operator is a numerical integration over the exchange correlation-functional /xc[p. Vp),... [Pg.2292]

See other pages where Gradient-type density-dependent exchange is mentioned: [Pg.175]    [Pg.95]    [Pg.100]    [Pg.83]    [Pg.210]    [Pg.64]    [Pg.504]    [Pg.163]    [Pg.185]    [Pg.238]    [Pg.36]    [Pg.430]    [Pg.53]    [Pg.119]    [Pg.193]    [Pg.158]    [Pg.241]    [Pg.904]    [Pg.1562]    [Pg.71]    [Pg.376]   


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Density-dependent

Dependence types

Exchange density

Exchange gradient

Exchanger Type

Gradient dependencies

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