Perdew-Burke-Ernzerhof functional

We have applied conditions (50) and (51) to the Lee-Yang-Parr functional (LYP), to the Wilson-Levy functional (WL), and to Perdew-Burke-Ernzerhof functional (PBE). The results are presented in Table II. As far as the value of Ec<2)[n] is concerned, all three functionals give numbers close to the theoretically-calculated value. Unfortunately, the functionals do not have the correct functional... 

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... 

In the present work, we report DFT calculations of hydrocarbons adsorption on Au2o cluster [4]. All calculations were carried out with the nonempirical local PBE (Perdew—Burke—Ernzerhof) functional, which we have used earlier in the study of gold complexes [5]. Calculations were performed with a PRIRODA software [6]. The basis set with the SBK pseudopotential was used [7]. In this pseudopotential, the outer electronic shells are described by the following basis sets H [311/1], C [311/311/11] and Au [51111/51111/5111]. The types of stationary points on potential energy surfaces were determined from analysis of Hessians. The second derivatives were calculated analytically. 

The calculations for bulk silicon were done using both the LDA (Perdew-Wang 92 parameterization ]7]) and the GGA (Perdew-Burke-Ernzerhof functional [79]). We note that we always used a pseudo-potential compatible with... 

Ernzerhof, M., Scuseria, G. E., 1999a, Assessment of the Perdew-Burke-Ernzerhof Exchange-Correlation Functional , J. Chem. Phys., 110, 5029. 

Nonempirical GGA functionals satisfy the uniform density limit. In addition, they satisfy several known, exact properties of the exchange-correlation hole. Two widely used nonempirical functionals that satisfy these properties are the Perdew-Wang 91 (PW91) functional and the Perdew-Burke-Ernzerhof (PBE) functional. Because GGA functionals include more physical ingredients than the LDA functional, it is often assumed that nonempirical GGA functionals should be more accurate than the LDA. This is quite often true, but there are exceptions. One example is in the calculation of the surface energy of transition metals and oxides. 

Finally, comparisons shall be made, for the mentioned relations involving EJn], HFEJn], and EcQC[nHF], with the correlation energy functionals of Perdew-Burke-Ernzerhof [30], Lee-Yang-Parr [31], and Wilson-Levy [32]. 

Adamo C, Barone V (2002) Physically motivated density functionals with improved performances The modified Perdew-Burke-Ernzerhof model, J. Chem. Phys, 116 5933-5940... 

M. Emzerhof, G.E. Scuseria, Assessment of the Perdew-Burke-Ernzerhof Exchange-Gorrelation Functional, J. Ghem. Phys. 110 (1999) 5029. 

Here, we choose the following DFT XC functionals SVWN5, BLYP, Perdew-Burke-Ernzerhof (PBE) [9], Tao-Perdew-Staroverov-Scuseria (TPSS) [10] XC functionals. 

A common feature of all pseudopotential methods is that the parameters depend on the employed method, i.e. the potential derived for e.g. the Local Spin Density Approximation (LSDA) functional (Section 6.5.1) is different from that derived from a generalized gradient functional such as Perdew-Burke-Ernzerhof (PBE) (Section 6.5.2). In practice, the difference is relatively small and pseudopotentials optimized for one functional are often used for other functionals without re-optimization. 

---