Density functional theory gradient corrected

Bray, M. R., Deeth, R. J., Paget, V. J., Sheen, P. D., 1996, The Relative Performance of the Local Density Approximation and Gradient Corrected Density Functional Theory for Computing Metal-Ligand Distances in Werner-Type and Organometallic Complexes , Int. J. Quant. Chem., 61, 85. 

Laasonen, K., Parrinello, M., Car, R., Lee, C., Vanderbilt, D., 1993, Structures of Small Water Clusters Using Gradient-Corrected Density Functional Theory , Chem. Phys. Lett., 207, 208. 

Laasonen, K., F. Csajka, and M. Parrinello. 1992. Water dimer properties in the gradient-corrected density functional theory. Chem. Phys. Lett. 194,172. 

If not mentioned otherwise, all the calculations presented in the next sections use the original Car-Parrinello scheme based on (gradient-corrected) density functional theory in the framework of a pseudo potential approach and a basis set of plane waves. 

Pig. 46. The lowest unoccupied state calculated for a relaxed a-Al203 0001 Al-terminated surface using periodic gradient-corrected density functional theory. This molecular orbital is a surface state with a large contribution from A1 3p orbitals perpendicular to the surface. This figure is available in full color at http /Avww.mrw.inters cience.wiley.com/encaat/. 

Structures of Small Water Clusters Using Gradient-Corrected Density Functional Theory. 

Zhao, J., Xie, R.-R., Zhou, X., Chen, X., 8c Lu> W. (2006). Formation of stable fullerenelike Ga As clusters (6global optimization approach. Physical Review B -Condensed Matter and Materials Physics, 74(3), 035319/1-035319/2. 

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