C..11 BW: Becke-Wigner Exchange-Correlation Functional

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C..11 `BW`: Becke-Wigner Exchange-Correlation Functional

Hybrid exchange-correlation functional comprimising Becke's 1998 exchange and Wigner's spin-polarised correlation functionals. See reference [13] for more details.

$\begin{dmath} \alpha=-3/8\,\sqrt [3]{3}{4}^{2/3}\sqrt [3]{{\pi }^{-1}} ,\end{dmath}$

$\begin{dmath} g=\alpha\, \left( \rho \left( s \right) \right) ^{4/3}-{\frac {\be... ...t( s \right) {\it arcsinh} \left( \chi \left( s \right) \right) }} ,\end{dmath}$

$\begin{dmath} G=\alpha\, \left( \rho \left( s \right) \right) ^{4/3}-{\frac {\be... ...t( s \right) {\it arcsinh} \left( \chi \left( s \right) \right) }} ,\end{dmath}$

$\begin{dmath} f=-4\,c\rho \left( a \right) \rho \left( b \right) {\rho}^{-1} \left( 1 +{\frac {d}{\sqrt [3]{\rho}}} \right) ^{-1} ,\end{dmath}$

$\begin{dmath} \beta= 0.0042 ,\end{dmath}$

$\begin{dmath} c= 0.04918 ,\end{dmath}$

$\begin{dmath} d= 0.349 .\end{dmath}$

molpro@molpro.net
Sep 24, 2008