Perdew-Wang 1991 generalized-gradient approximation

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]. 

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. 

Perdew, J. P., Wang, Y., 1986, Accurate and Simple Density Functional for the Electronic Exchange Energy Generalized Gradient Approximation , Phys. Rev. B, 33, 8800. 

Perdew JP, Burke K, Wang Y, Real space cutoff construction of a generalized gradient approximation derivation of the PW91 functional, submitted to Phys Rev B... 

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. 

Perdew JP, Wang Y (1992) Atoms, molecules, solids, and surfaces Applications of die generalized gradient approximation for exchange and correlation, Phys. Rev. B 46 6671—6687... 

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

The revised generalized gradient approximation by Perdew and Wang [77,78] for both the exchange (PW91) and the correlation functional satisfies various sum rules, scaling... 

Perdew JP, Burke K, Wang Y, Real space cutoff construction of a generalized gradient approximation derivation of the PW91 functional, submitted to Phys Rev B Perdew JP (1994) Int J Quantum Chem 49 539 Yasuhara H (1972) Solid State Commun 11 1481 Taut M (1993) Phys Rev A 48 3561 Perdew JP, Zunger A (1981) Phys Rev B 23 5048 Colie R, Salvetti O (1975) Tlieoret Chim Acta 37 329... 

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