Exchange-correlation density

Filatov, M., Thiel, W., 1997, A New Gradient-Corrected Exchange-Correlation Density Functional , Mol. Phys., 91, 847. 

Stratmann, R. E., Scuseria, G. E., Frisch, M. J., 1996, Achieving Linear Scaling in Exchange-Correlation Density Functional Quadratures , Chem. Phys. Lett., 257, 213. 

B3LYP three-parameter hybrid exchange-correlation-density functional... 

M. Filatov and W. Thiel, Phys. Rev., A57, 189 (1998). Exchange-Correlation Density Functional Beyond the Gradient Approximation. 

Filatov M, Thiel W (1997) A new gradient-corrected exchange-correlation density functional, Mol Phys, 91 847-859... 

Filatov M, Thiel W (1998) Exchange-correlation density functional beyond the gradient approximation, Phys Rev A, 57 189—199... 

In order to compare the global hardness as an all-metal aromaticity descriptor, we determine other quantities employed to evaluate aromaticity. The delocalization index (DI, 8 in Equation i)35,36 is derived from Bader s atoms-in-molecules (AIM) theory37 from the exchange-correlation density matrix (Txc) ... 

In practice, only approximate expressions are known for the exchange-correlation density functional xcM and the most important ones stem from two classes the generalized gradient approximation (GGA) functionals also called gradient-corrected functionals and their combination with the exact exchange energy expression 52 =i / known from Hartree-Fock theory denoted hy-... 

Approximate exchange-correlation density functionals differ in the approximations they make to the innermost integral in Eq. (59). A common assumption is that the exchange-correlation charge, pKC(x,xr) = p(x )h(x,xr), when spherically averaged about x = x ... 

This article extends the Hellmann-Feynman amalysis and the range of application of the related technique of the coupling constant integration, to studying the exchange-correlation density functionals in the subsystem resolution. In particular the nonadditive functionals have been examined in a more detail, with a special emphasis placed upon the density functional for the nonadditive kinetic energy of the noninteracting system, which appeares in the Kohn-Sham theory for subsystems. 

Now, once this exchange-correlation hole density is mediated over the coupling factor % the averaged exchange-correlation density of holes is... 

Another approach in questing exchange and correlation density functionals consists in finding them both at once in what was defined as exchange-correlation density functional (4.404). In this regard, following the Lee and Parr approach (Lee Parr, 1990), the simplest starting point is to rewrite the inter-electronic interaction potential... 

Transferability. - Fradera et al. defined an atomic hole density by combining the topological atom with either the exchange or the exchange-correlation density. Its contour map revealed the partial delocalization of p of an atom into the rest of the molecule. The new function was illustrated by N , CN , NO", CO, H2CO and HCOOH. The transferability of N and O within the two series was studied by means of atomic similarity measures. 

The exchange-correlation density pxc describes this exchange-correlation hole ... 

Fig. 13. An overview of the electronic structure of the trivalent lanthanides, evaluated at a common Wigner-Seitz radius of 3.75 au (after Skriver 1983b). The bottom, B, top, A, centre, C and square-well pseudopotential, K, are plotted, and F(S) is the potential and the exchange-correlation density at the sphere boundary. The Fermi energy is labelled by p.

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