Perdew-Burke-Ernzerhof density functional theories

M. Ernzerhof, J.P. Perdew and K. Burke, in Density Functional Theory, eds. R. Nalewajski, Springer, Berlin (1996). 

Perdew, J. P., Ernzerhof, M., Burke, K., Savin, A., 1997, On-Top Pair-Density Interpretation of Spin Density Functional Theory, With Applications to Magnetism , Int. J. Quant. Chem., 61, 197. 

Perdew JP, Ernzerhof M, Burke K, Savin A. On-top pair-density interpretation of spin-density functional theory, with applications to magnetism to appear in Int. J. Quantum Chem. 

Hammer B, Hansen LB, Nprskov JK (1999) Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals, Phys Rev B, 59 7413-7421... 

Ernzerhof M, Burke K, Perdew JP (1996) In Seminario JM (ed) Recent developments and applications of modern density functional theory, theoretical and computational chemistry. Elsevier, Amsterdam, pp 207-238... 

Ernzerhof M, Perdew JP, Burke K (1996) In Nalewajski R (ed) Topics in current chemistry, vol 180. Density functional theory I. Springer, Berlin Heidelberg New York, pp 1-30... 

The calculations were performed with the linear combination of Gaussian type orbital density functional theory (LCGTO-DFT) deMon2k (Koster et al. 2006) code. In O Fig. 16-1, the crosses refer to all-electron polarizabilities calculated with the local density approximation (LDA) employing the exchange functional from Dirac (1930) in combination with the correlation functional proposed by Vosko, Wilk and Nusair (VWN) (Vosko et al. 1980). The stars denote polarizabilities obtained with the gradient corrected exchange-correlation functional proposed by Perdew, Burke and Ernzerhof (PBE) (Perdew et al. 1996). 

The calculations reported in this work are performed by the all-electron density functional theory DMoP code. - Double numerical polarized (DNP) basis set that includes all occupied atomic orbitals plus a second set of valence orbitals plus polarized d-valence orbitals is used. Atom element-dependent cutoff radii with a medium size of 8.0 A are applied. Perdew-Burke-Ernzerhof (PBE) exchange-correlation potential is used. DMoP PBE calculations have been demonstrated to give a very successful account of reaction enthalpies of molecules in the gas phase. A sufficient level of convergence for the COSMO solvent accessible surface (SAS) is reached using a 110-point scheme for all atoms except hydrogen, where the 50-point scheme is used. 

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