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Iris Theophilou edited RDMFT1.tex
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Within Reduced Density Matrix Functional Theory (RDMFT) the total ground state energy is given as a functional of the one body reduced density matrix (1-RDM)
\begin{eqnarray}
\gamma(\mathbf{r},\mathbf{r'})=N\int\cdots\int
d\mathbf{r}_2...d\mathbf{r}_N d\mathbf{r_2}...d\mathbf{r_N} \Psi^*(\mathbf{r'},\mathbf{r_2}...\mathbf{r_N})\Psi(\mathbf{r},\mathbf{r_2}...\mathbf{r_N})
\end{eqnarray}
which can be written in its spectral representation as
\begin{eqnarray}
\gamma(x,x')=\sum_{i=1}^{\infty}n_{i}\phi^*_i(x')\phi_i(x). \gamma(\mathbf{r},\mathbf{r'})=\sum_{i=1}^{\infty}n_{i}\phi^*_i(\mathbf{r'})\phi_i(\mathbf{r}).
\end{eqnarray}
The natural orbitals $\phi_i(x)$ and their occupation numbers $n_i$ are the eigenfunctions and eigenvalues of the 1-RDM, respectively.
As the exact functional is unknown different approximate functionals are employed and minimized with respect to the 1-RDM in order to find the ground state energy. However, from the total energy