manual   quickstart   instguide   update   basis
Next: Index Up: C. Density functional descriptions Previous: C..43 VWN3: Vosko-Wilk-Nusair (1980)   Contents   Index   PDF


C..44 VWN5: Vosko-Wilk-Nusair (1980) V local correlation energy

VWN 1980(V) functional. The fitting parameters for $\Delta\varepsilon_{c}(r_{s},\zeta)_{V}$ appear in the caption of table 7 in the reference. See reference [27] for more details.

\begin{dmath} x=1/4 \sqrt [6]{3}{4}^{5/6}\sqrt [6]{{\frac {1}{\pi \rho}}} ,\end{dmath}

\begin{dmath} \zeta={\frac {\rho \left( a \right) -\rho \left( b \right) }{\rho}} ,\end{dmath}

\begin{dmath} f=\rho e ,\end{dmath}

\begin{dmath} k=[ 0.0310907, 0.01554535,-1/6 {\pi }^{-2}] ,\end{dmath}

\begin{dmath} l=[- 0.10498,- 0.325,- 0.0047584] ,\end{dmath}

\begin{dmath} m=[ 3.72744, 7.06042, 1.13107] ,\end{dmath}

\begin{dmath} n=[ 12.9352, 18.0578, 13.0045] ,\end{dmath}

\begin{dmath} e=\Lambda+\alpha y \left( 1+h{\zeta}^{4} \right) ,\end{dmath}

\begin{dmath} y={\frac {9}{8}} \left( 1+\zeta \right) ^{4/3}+{\frac {9}{8}} \left( 1-\zeta \right) ^{4/3}-9/4 ,\end{dmath}

\begin{dmath} h=4/9 {\frac {\lambda-\Lambda}{ \left( \sqrt [3]{2}-1 \right) \alpha}} -1 ,\end{dmath}

\begin{dmath} \Lambda=q \left( k_{{1}},l_{{1}},m_{{1}},n_{{1}} \right) ,\end{dmath}

\begin{dmath} \lambda=q \left( k_{{2}},l_{{2}},m_{{2}},n_{{2}} \right) ,\end{dmath}

\begin{dmath} \alpha=q \left( k_{{3}},l_{{3}},m_{{3}},n_{{3}} \right) ,\end{dmath}

\begin{dmath} q \left( A,p,c,d \right) =A \left( \ln \left( {\frac {{x}^{2}}{X ... ...^{-1} \right) \left( X \left( p,c,d \right) \right) ^{-1} \right) ,\end{dmath}

\begin{dmath} Q \left( c,d \right) =\sqrt {4 d-{c}^{2}} ,\end{dmath}

\begin{dmath} X \left( i,c,d \right) ={i}^{2}+ci+d .\end{dmath}

molpro@molpro.net 2010-07-28