Next: C..32 PW92C: Perdew-Wang 1992 Up: C. Density functional descriptions Previous: C..30 PW91C: Perdew-Wang 1991


C..31 PW91X: Perdew-Wang 1991 GGA Exchange Functional

See reference [5] for more details.

\begin{dmath} K= \sum_s 1/2 E \left( 2 \rho_{s} \right) ,\end{dmath} where \begin{dmath} E \left( n \right) =-3/4 {\frac {\sqrt [3]{3}\sqrt [3]{{\pi }^{2}}{n}^ {4/3}F \left( S \right) }{\pi }} ,\end{dmath} \begin{dmath} S=1/12 {\frac {\chi_{s}{6}^{2/3}}{\sqrt [3]{{\pi }^{2}}}} \end{dmath} and \begin{dmath} F \left( S \right) ={\frac {1+ 0.19645 S{ \text{arcsinh}} \left(... ...5 S{ \text{arcsinh}} \left( 7.7956 S \right) + 0.004 {S}^{4} }} .\end{dmath} To avoid singularities in the limit $\rho_{\bar{s}}\rightarrow 0$ \begin{dmath} G= 1/2 E \left( 2 \rho_{s} \right) .\end{dmath}

molpro@molpro.net
Aug 2, 2008