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C..13 BW: Becke-Wigner Exchange-Correlation Functional

Hybrid exchange-correlation functional comprimising Becke's 1998 exchange and Wigner's spin-polarised correlation functionals. See reference [14] for more details.

\begin{dmath} K= -4\,c\rho_{\alpha}\rho_{\beta}{\rho}^{-1} \left( 1+{\frac {d}{\... ... ^{2}}{1+6\,\beta\,\chi_{s}{\it arcsinh} \left( \chi_{s} \right) }} ,\end{dmath} where \begin{dmath} \alpha=-3/8\,\sqrt [3]{3}{4}^{2/3}\sqrt [3]{{\pi }^{-1}} ,\end{dmath} \begin{dmath} \beta= 0.0042 ,\end{dmath} \begin{dmath} c= 0.04918 \end{dmath} and \begin{dmath} d= 0.349 .\end{dmath} To avoid singularities in the limit $\rho_{\bar{s}}\rightarrow 0$ \begin{dmath} G= \alpha\, \left( \rho_{s} \right) ^{4/3}-{\frac {\beta\, \left( ... ... ^{2}}{1+6\,\beta\,\chi_{s}{\it arcsinh} \left( \chi_{s} \right) }} .\end{dmath}

molpro@molpro.net
Oct 10, 2007