Perdew-Wang 91 generalized

Becke, A. D., 1992b, Density Functional Thermochemistry. II. The Effect of the Perdew-Wang Generalized-Gradient Correlation Correction , J. Chem. Phys., 97, 9173. 

Effect of the Perdew-Wang Generalized-Gradient Correlation Correction. 

Calculated using the frozen-core projector augmented wave mediod based upon the DFT with the Perdew—Wang generalized gradient approximation for F—A. The electron eflfective masses were 0.31... 

The DMoF DFT code provided in Materials Studio 4.0 was used to perform all the electronic structure calculations [21,22]. A norm conserving, spin unrestricted, semicore pseudopotential [23] approach was nsed with electron exchange and correlation accounted for using the Perdew-Wang generalized gradient approximation (GGA) [24]. 

Unless otherwise stated, all of our calculations used the generalized gradient approximation as defined by the Perdew-Wang 91 functional. In shorthand, we used PW91-GGA calculations. Unless otherwise stated k points were placed in reciprocal space using the Monkhorst-Pack method. Some specific details for the calculations from each section of the chapter are listed below. 

All calculations were performed using ab initio density functional theory under the generalized gradient approximation (GGA) with the Perdew-Wang... 

J. P. Perdew, K. Burke, and Y. Wang, Generalized gradient approximation for the exchange-correlation hole of a many-electron system, Phys. Rev. B, 54 (1996) 16533-16539. 

For the VS98 correlation. Van Voorhis and Scuseria [213] assumed the general form of Eq. (174) and (175) with the Perdew-Wang parametrization [114] of p j). 

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