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18.1.28 PW91X: Perdew-Wang 1991 GGA Exchange Functional

J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson and C. Fiolhais, Phys. Rev. B 46, 6671 (1992)


\begin{displaymath}
K=\frac{1}{2}
\sum_s
E(2 \rho_{s})
,\end{displaymath} (148)

where
\begin{displaymath}
E(n)=-\frac{3}{4}\left(\frac {3}{\pi}\right)^{1/3}{n}^{4/3}F(S)
,\end{displaymath} (149)


\begin{displaymath}
S=\frac {\chi_{s}}{2\left (6{\pi }^{2}\right )^{1/3}}
\end{displaymath} (150)

and
\begin{displaymath}
F(S)={\frac {1+ 0.19645 S{ \text{arcsinh}}( 7.7956 S)+\le...
...+ 0.19645 S{ \text{arcsinh}}
( 7.7956 S)+ 0.004 {S}^{4}}}
.\end{displaymath} (151)



P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002