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Iris Theophilou edited RDMFT1.tex
over 9 years ago
Commit id: 82f7e05da04b72bcb6508af9939bad2a7a13561f
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+\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{eqn: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 $\gamma$.
For closed-shell systems the necessary and sufficient conditions for the 1-RDM to be $N$-representable,
i.e.\ 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. Minimization of the energy functional of Eq.
ref{eqn:energy} (\ref{eqn:energy}) is performed under the $N$-representability constraints and the orthonormality requierements of the natural orbitals,
\begin{eqnarray}
\langle \phi_{i} | \phi_{j}\rangle = \delta_{ij}
\end{eqnarray}