Density functionals Perdew-86 functional

Perdew J P, Parr R G, Levy M and Balduz J L Jr 1982 Density-functional theory for fractional particle number derivative discontinuities of the energy Phys. Rev. Lett. 49 1691-4... 

Perdew J P and Zunger A 1981 Self-interaction correction to density-functional approximations for many-electron systems Phys. Rev. B 23 5048... 

Hammer B, Hansen L B and Norskov J K 1999 Improved adsorption energetics within density functional theory using revised Perdew-Burke-Enerhof functionals Phys. Rev. B 59 7413-21... 

Perdew J P and A Zunger 1981. Self-Interaction Correction to Density-Functional Approximations for Many-Electron Systems. Physical Review B23 5048-5079. 

The local density approximation is highly successful and has been used in density functional calculations for many years now. There were several difficulties in implementing better approximations, but in 1991 Perdew et al. successfully parametrised a potential known as the generalised gradient approximation (GGA) which expresses the exchange and correlation potential as a function of both the local density and its gradient ... 

Assuming that substituted Sb at the surface may work as catalytic active site as well as W, First-principles density functional theory (DFT) calculations were performed with Becke-Perdew [7, 9] functional to evaluate the binding energy between p-xylene and catalyst. Scalar relativistic effects were treated with the energy-consistent pseudo-potentials for W and Sb. However, the binding strength with p-xylene is much weaker for Sb (0.6 eV) than for W (2.4 eV), as shown in Fig. 4. 

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

Burke, K., Perdew, J. P., Emzerhof, M., 1998, Mixing Exact Exchange With GGA When to Say When in Electronic Density Functional Theory. Recent Progress and New Directions, Dobson, J. F., Vignale, G., Das, M. P. (eds.), Plenum Press, New York. 

Ernzerhof, M., Perdew, J. P., Burke, K., 1996, Density Functionals Where Do They Come From, Why Do They... 

Perdew, J. P., Parr, R. G., Levy, M., Balduz, J. L., Jr., 1982, Density Functional Theory for Fractional Particle Number Derivative Discontinuities of the Energy , Phys. Rev. Lett., 49, 1691. 

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, J. P. 1986. Density-functional approximation for the correlation energy of the inhomogeneous electron gas. Phys. Rev. b 33, 8822. 

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,... 

Perdew, J.P. In Density Functional Methods in Physics, eds. Dreizler, R.M. Providencia,... 

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