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Iris Theophilou edited RDMFT1.tex
over 9 years ago
Commit id: 3f86808875e1a8d05603ec93cb72c10b389834ff
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\gamma(x,x')=\sum_{i=1}^{\infty}n_{i}\phi^{*}(x')\phi(x).
\end{eqnarray}
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, the part that needs to be approximated $E_{xc}(\gamma)$ comes only from the interaction term (contrary to KS-DFT),as the kinetic energy can be explicitely expressed with respect to $\gamma$. In practice the minimization of the energy is not performed with respect to the 1-RDM ($\gamma$) but with respect to its eigenvalues which are named occupation numbers n$_{i}$ and eigenfunctions, the natural orbitals $\phi_{i}$ separately.
%\begin{eqnarray}
%E(N, \{n_{i}\},\{\phi_{i}\})=\int \begin{eqnarray}
E=\int dx\sum n_{i}\phi^{*}_{i}(x)\nabla \phi_{i}(x)+\int dx V_ext(x)
\end{eqnarray}
The normalization of the occupation numbers that we use is to sum up to the total number of electrons $N$
\begin{eqnarray}
\sum_{i=1}^{\infty}n_{i}=N.