Next: 18.1.41 Alias functional descriptions Up: 18.1 Density Functionals Previous: 18.1.39 VSXC:


18.1.40 VWN: Vosko-Wilk-Nusair (1980) local correlation energy

S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58, 1200 (1980)


\begin{displaymath}
K=
\rho e
,\end{displaymath} (234)

where
\begin{displaymath}
x=\left (\frac{3}{4\pi\rho}\right )^{1/6}
,\end{displaymath} (235)


\begin{displaymath}
\zeta={\frac {\rho_{\alpha}-\rho_{\beta}}{\rho}}
,\end{displaymath} (236)


\begin{displaymath}
e=\Lambda+\alpha y\left (1+h{\zeta}^{4}\right )
,\end{displaymath} (237)


\begin{displaymath}
y={\frac {9}{8}} \left (1+\zeta\right )^{4/3}+{\frac {9}{8}} \left (1
-\zeta\right )^{4/3}-\frac{9}{4}
,\end{displaymath} (238)


\begin{displaymath}
h={\frac {4\left (\lambda-\Lambda\right )}{9\left ({2}^{1/3}-1\right )\alpha}}-1
,\end{displaymath} (239)


\begin{displaymath}
\Lambda=q(k_{{1}},l_{{1}},m_{{1}},n_{{1}})
,\end{displaymath} (240)


\begin{displaymath}
\lambda=q(k_{{2}},l_{{2}},m_{{2}},n_{{2}})
,\end{displaymath} (241)


\begin{displaymath}
\alpha=q(k_{{3}},l_{{3}},m_{{3}},n_{{3}})
,\end{displaymath} (242)


$\displaystyle q(A,p,c,d)=$ $\textstyle A\left (\ln \left({\frac {{x}^{2}}{X(x,c,d)}}\right )
+\frac{2 c}{Q(c,d)}\text{arctan}\left ({
\frac {Q(c,d)}{2 x+c}}\right )\right.$    
  $\textstyle \left.-\frac{cp}{X(p,c,d)}\left (\ln \left ({
\frac {\left (x-p\righ...
...t (c+2 p\right )}{Q(c,d)}
\arctan({\frac {Q(c,d)}{2 x+c}})\right )
\right )
,$   (243)


\begin{displaymath}
Q(c,d)=\sqrt {4 d-{c}^{2}}
,\end{displaymath} (244)


\begin{displaymath}
X(i,c,d)={i}^{2}+ci+d
,\end{displaymath} (245)


\begin{displaymath}
k
=
[ 0.0310907, 0.01554535,-1/\left (6{\pi }\right )^{2}]
,\end{displaymath} (246)


\begin{displaymath}
l
=
[- 0.10498,- 0.325,- 0.0047584]
,\end{displaymath} (247)


\begin{displaymath}
m
=
[ 3.72744, 7.06042, 1.13107]
\end{displaymath} (248)

and
\begin{displaymath}
n
=
[ 12.9352, 18.0578, 13.0045]
.\end{displaymath} (249)



Next: 18.1.41 Alias functional descriptions Up: 18.1 Density Functionals Previous: 18.1.39 VSXC:

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