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Gradient corrected functionals

Becke-Lee-Yang-Parr gradient-corrected functional for use with... [Pg.124]

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]

Note that this use of the term local does not coincide with the use of the term in mathematics both local and gradient-corrected functionals are local in the mathematical sense. [Pg.273]

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]

That is, we now aim to describe in a more appropriate way the interaction part of the kinetic energy that is introduced to the ex-change-correlation functional in the Kohn-Sham scheme. Including the kinetic energy corrections increases the computational requirements substantially, but the accuracy is also much improved compared with conventional gradient-corrected functionals. [Pg.120]

Most gradient corrected functionals are constructed with the correction being a term added to the LDA functional, i.e.. [Pg.263]

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Conjoint Gradient Corrected Functionals

Correction function

Density functional models gradient-corrected

Density functional theory gradient-corrected methods

Energy functional gradient corrections

Exchange-correlation energy functional gradient-corrected

Function gradient

Functional gradient corrected

Gradient Corrections and Hybrid Functionals

Gradient corrected density functional theory

Gradient corrected density functional theory electronic structure

Gradient corrected density functionals, (

Gradient corrections

Gradient-Corrected Thomas-Fermi Functionals

Gradient-corrected DFT functional

Gradient-corrected correlation functional

Gradient-corrected density functional

Gradient-corrected exchange-correlation functional

Kinetic energy functional gradient corrections

Local gradient-corrected exchange-correlation functional

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