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18.1.17 LTA: Local ${\tau }$ Approximation

J. P. Perdew and Y. Wang, J. Chem. Phys. 111, 911 (1999)

LSDA exchange functional with density represented as a function of ${\tau }$.


\begin{displaymath}
K=\frac{1}{2}
\sum_s
E(2 \tau_{s})
,\end{displaymath} (80)

where
\begin{displaymath}
E(\alpha)=c\left(\frac{5\alpha}{3\left(3\pi^2\right)^{2/3}}\right)^{4/5}
\end{displaymath} (81)

and
\begin{displaymath}
c=-\frac{3}{4}\left(\frac{3}{\pi}\right)^{1/3}
.\end{displaymath} (82)



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