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Becke, density gradient correlation

Becke, A. D., 1992b, Density Functional Thermochemistry. II. The Effect of the Perdew-Wang Generalized-Gradient Correlation Correction , J. Chem. Phys., 97, 9173. [Pg.281]

All calculations presented here are based on density-functional theory [37] (DFT) within the LDA and LSD approximations. The Kohn-Sham orbitals [38] are expanded in a plane wave (PW) basis set, with a kinetic energy cutoff of 70 Ry. The Ceperley-Alder expression for correlation and gradient corrections of the Becke-Perdew type are used [39]. We employ ah initio pseudopotentials, generated by use of the Troullier-Martins scheme [40], The coreradii used, in au, were 1.23 for the s, p atomic orbitals of carbon, 1.12 for s, p of N, 0.5 for the s of H, and 1.9, 2.0, 1.5, 1.97,... [Pg.79]

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See also in sourсe #XX -- [ Pg.201 ]



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