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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. \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 2018-01-18