Functional of Becke

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]. 

A few different alternatives have been proposed for the damping term. In a series of tests on systems particularly sensitive to dispersion, the different damping functions have similar effects. The damping function of Becke and Johnson leads to a dispersion energy term (for a particular order n)... 

B. Miehlich, A. Savin, H. Stoll, and H. Preuss (1989) Results obtained with the correlation-energy density functionals of Becke and Lee, Yang and Parr. Chem,. Phys. Lett. 157(3), pp. 200-206... 

Following the paper by Kohn and Sham various types of local exchange-correlation functionals were used successfully in solid state physics and with moderate success in chemistry. A big step in advance, especially as far as chemical applications were concerned, came with the generalized gradient-corrected functionals of Becke [213] and Perdew [214]. 

The calculations are carried out using Density Functional Theory (DFT), in which exchange and correlation effects are taken into account via the gradient-corrected functionals of Becke [38] and Perdew [39], respectively. 

Obtained with the Correlation Energy Density Functionals of Becke and Lee, Yang and Parr. 

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