minor corrections
This commit is contained in:
parent
dd2e672a59
commit
690be93a94
@ -373,16 +373,18 @@ Doing so, we have found that the present weight-dependent exchange functional (d
|
||||
with
|
||||
\begin{equation}
|
||||
\label{eq:Cxw}
|
||||
\Cx{\ew{}} = \Cx{} \qty{ 1 - \ew{} (1 - \ew{})\qty[ \alpha + \beta (\ew{} - 1/2) + \gamma (w - 1/2)^2 ]}
|
||||
\frac{\Cx{\ew{}}}{\Cx{}} = 1 - \ew{} (1 - \ew{})\qty[ \alpha + \beta (\ew{} - 1/2) + \gamma (w - 1/2)^2 ]
|
||||
\end{equation}
|
||||
and
|
||||
\begin{subequations}
|
||||
\begin{align}
|
||||
\alpha & = + 0.575\,178,
|
||||
&
|
||||
\\
|
||||
\beta & = - 0.021\,108,
|
||||
&
|
||||
\\
|
||||
\gamma & = - 0.367\,189,
|
||||
\end{align}
|
||||
\end{subequations}
|
||||
makes the ensemble almost perfectly linear (see Fig.~\ref{fig:Ew_H2}), and the excitation energy much more stable and closer to the full configuration interaction (FCI) reference of $28.75$ eV \cite{Barca_2018a} (see Fig.~\ref{fig:Om_H2})
|
||||
As readily seen from Eq.~\eqref{eq:Cxw}, $\Cx{\ew{}}$ reduces to $\Cx{}$ for $\ew{} = 0$.
|
||||
Note that we are not only using data from $\ew{} = 0$ to $\ew{} = 1/2$, but we also consider $1/2 < \ew{} \le 1$.
|
||||
@ -505,7 +507,7 @@ Combining these, we build a two-state weight-dependent correlation functional:
|
||||
|
||||
%%% FIG 1 %%%
|
||||
\begin{figure}
|
||||
\includegraphics[width=\linewidth]{fig/fig1}
|
||||
\includegraphics[width=0.8\linewidth]{fig/fig1}
|
||||
\caption{
|
||||
Reduced (i.e., per electron) correlation energy $\e{\co}{(I)}$ [see Eq.~\eqref{eq:ec}] as a function of $R = 1/(\pi^2 \n{}{})^{1/3}$ for the ground state ($I=0$), and the first doubly-excited state ($I=1$) of the (spin-unpolarised) two-electron FUEG.
|
||||
The data gathered in Table \ref{tab:Ref} are also reported.
|
||||
|
Loading…
Reference in New Issue
Block a user