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Gradient expansion approximation GEA

To improve upon this, from a chemical point of view rather crude assumption, the most widely employed corrections are based on using not only the density, but also its gradient. These corrections form the so-called generalized gradient approximation, GGA, or gradient expansion approximation (GEA) methods ... [Pg.334]

For the kinetic energy functional, regular gradient expansion approximation (GEA)74 takes the following form ... [Pg.25]

The main issue involved in using DFT and the KS scheme pertains to construction of expressions for the XC functional, Exc[n], containing the many-body aspects of the problems (1.38). The main approaches to this issue are (a) local functionals the Thomas Fermi (TF) and LDA, (b)semilocal or gradient-dependent functionals the gradient-expansion approximation (GEA) and generalized gradient approximation (GGA), and (c) nonlocal functionals hybrids, orbital functionals, and SIC. For detailed discussions the reader is referred to the reviews [257,260-272]. [Pg.82]

There are approximations that go beyond the LDA. They consider that the dependence ExcLp] may be non-local i.e., E c may depend on p at a given point (locality), but also on p nearby (non-locality). When we are at a point, what happens further off depends not only on p at that point, but also the gradient of p at the point, etc. This is how the idea of the gradient expansion approximation (GEA) appeared... [Pg.688]

There is no systematic treatment of other contributions to the ground-state energy of the RHEG. This remark also pertains to the construction of gradient expansion approximations (GEA), which in the x-only limit involves,... [Pg.133]


See other pages where Gradient expansion approximation GEA is mentioned: [Pg.92]    [Pg.118]    [Pg.12]    [Pg.152]    [Pg.75]    [Pg.162]    [Pg.83]    [Pg.43]    [Pg.235]    [Pg.46]    [Pg.1084]    [Pg.78]    [Pg.12]    [Pg.152]    [Pg.688]    [Pg.101]    [Pg.298]    [Pg.240]    [Pg.36]    [Pg.100]    [Pg.376]   
See also in sourсe #XX -- [ Pg.75 ]

See also in sourсe #XX -- [ Pg.75 ]

See also in sourсe #XX -- [ Pg.1084 , Pg.1087 ]




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Gradient expansion approximation

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