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18.1.24 PBEX: PBE Exchange Functional

J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)


\begin{displaymath}
K=\frac{1}{2}
\sum_s
E(2 \rho_{s})
,\end{displaymath} (119)

where
\begin{displaymath}
E(n)=-\frac{3}{4}\left(\frac {3}{\pi}\right)^{1/3}{n}^{4/3}F(S)
,\end{displaymath} (120)


\begin{displaymath}
S={\frac {\chi_{s}}{2\left(6{{\pi }^{2}}\right)^{1/3}}}
,\end{displaymath} (121)


\begin{displaymath}
F(S)=1+R-R\left (1+{\frac {\mu {S}^{2}}{R}}\right )^{-1}
,\end{displaymath} (122)


\begin{displaymath}
R= 0.804
,\end{displaymath} (123)


\begin{displaymath}
\mu=\delta {\pi }^{2}/3
\end{displaymath} (124)

and
\begin{displaymath}
\delta= 0.066725
.\end{displaymath} (125)



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