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Iris Theophilou edited RDMFT1.tex
over 9 years ago
Commit id: ba3f1b09b3f1707c46edbf774acf75ed271dca89
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\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 $\gamma$. A common approximation for $E_{xc}$ is the Mueller, which has the following form
\begin{eqnarray}
E_{xc}(\{n_j\},\{\phi_j\})=\frac{1}{2}\sum_{i,j=1}^\infty \sqrt{n_{i} n_{j}}\int d\mathbf{r} d\mathbf{r'} \frac{\phi_{i}^{*}(\mathbf{r})\phi_i(\mathbf{r'})
\phi_{j}^{*}(\mathbf{r'}\phi_j(\mathbf{r}))}{|\mathbf{r}-\mathbf{r'}|} \phi_{j}^{*}(\mathbf{r'})\phi_j(\mathbf{r})}{|\mathbf{r}-\mathbf{r'}|}
\end{eqnarray}
\par
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