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Iris Theophilou edited RDMFT1.tex
over 9 years ago
Commit id: 49a64ef911784fd8aa495273d28df830c2bed1cf
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\begin{eqnarray}
E=\sum_{i=1}^\infty\int d\mathbf{r} n_{i}\phi^{*}_{i}(\mathbf{r})\left(-\frac{\nabla^2}{2}\right) \phi_{i}(\mathbf{r})+\sum_{i=1}^\infty \int d\mathbf{r} V_{\mathrm{ext}}(\mathbf{r})n_{i}|\phi_{i}(\mathbf{r})|^{2}\nonumber\\
+\frac{1}{2}\sum_{i,j=1}^\infty n_{i} n_{j}\int d\mathbf{r} d\mathbf{r'} \frac{|\phi_{i}(\mathbf{r})|^{2} |\phi_{j}(\mathbf{r})|^{2}}{|\mathbf{r}-\mathbf{r'}|} + E_{xc}\left[\{n_{j}\},\{\phi_{j}\}\right]
\label{energy}
\end{eqnarray}
the part that needs to be approximated $E_{xc}[\gamma]$ comes only from the interaction term (contrary to KS-DFT), as the interacting kinetic energy can be explicitely expressed in terms of $\gamma$. In practice, the minimization of the energy is not performed with respect to the 1-RDM but with respect to $n_{i}$ and $\phi_{i}$, separately.
For closed-shell systems the necessary and sufficient conditions for the 1-RDM to be $N$-representable, i.e.\ to correspond to a $N$-electron wavefunction is that $ 0 \leq n_{i} \leq 2$ and
\begin{eqnarray}
\sum_{i=1}^{\infty}n_{i}=N.
\end{eqnarray}
Note that within the RDMFT implementation in octopus only closed-shell systems are treated at the momment.
\ref{energy}