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19.1.28 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)



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Feb 26, 2003