Density functional models gradient-corrected

Halls, M. D., Schlegel, H. B., 1998, Comparison of the Performance of Local, Gradient-Corrected, and Hybrid Density Functional Models in Predicting Infrared Intensities , J. Chem. Phys., 109, 10587. 

Gradient Corrected Density Functional Models See Non-Local Density Functional Models. 

Non-local density functional models or gradient corrected density functional models = density functional models which take explicitly into account the nonuniformity in electron distributions, thus improving on the local density model. 

Currently, the density functional theory (DFT) method has become the method of choice for the study of reaction mechanism with transition-metals involved. Gradient corrected DFT methods are of particular value for the computational modeling of catalytic cycles. They have been demonstrated in numerous applications for several elementary processes, to be able to provide quantitative information of high accuracy concerning structural and energetic properties of the involved key species and also to be capable of treating large model systems.30... 

Three types of exchange/correlation functionals are presently in use (i) functionals based on the local spin density approximation, (ii) functionals based on the generalized gradient approximation, and (iii) functionals which employ the exact Hartree-Fock exchange as a component. The first of these are referred to as local density models, while the second two are collectively referred to as non-local models or alternatively as gradient-corrected models. 

The interaction of the acetylene molecule with the (100) surface of copper was studied using the cluster model approach. All the calculations have been performed using the Density Functional Theory. The BLYP method included in the Gaussian 98 [30] package was used. This method combines the gradient corrected exchange functional of Becke [31] with the gradient corrected correlation functional of Lee et al [32]. 

Currently, research in our laboratory continues on real-space models of exchange and correlation hole functions in inhomogeneous systems. We anticipate that this work will ultimately generate completely non-empirical parameter-free beyond-LDA density functional theories. The quality of molecular dissociation energies and related properties obtainable with existing semi-empirical gradient-corrected DFTs approaches chemical accuracy, and we hope these future theoretical developments will continue this trend. 

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