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Xavier Andrade edited Photoemission.tex
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evaluation of the total wavefunction in an extremely large portion of space (in principle a macroscopic one)
that would be impractical to represent in real space.
In Octopus we We have developed a scheme to calculate photoemission based on real-time TDDFT that is currently implemented in Octopus. We use a mixed real and momentum space approach to solve the problem. Each Kohn-Sham orbital is propagated in real space on a restricted simulation box and then
matched at the boundary with a momentum space representation on infinitely extended plane waves.
\begin{figure}[h!]
\begin{center}
\includegraphics[width=0.7\columnwidth]{figures//mask_scheme/mask_scheme.eps}
\caption{\label{fig:pes_sheme}
Scheme illustrating the mask method for the calculation of electron photoemission.
A mask function (a) is used to effectively split each Khon-Sham orbital into a bounded component
in $A$ and an unbounded one in $B$ according to the diagram in (b).}
\end{center}
\end{figure}
The matching is made with the help of a mask function $M(\vec{r})$, like the one shown
in
Fig.~\ref{fig:pes_sheme}~(a), Fig.~\ref{fig:pes_sheme}, that separates each orbital into a bounded $\phi_i^A(\vec{r})$
and an unbounded component $\phi_i^B(\vec{r})$ as follows
\begin{equation}\label{eq:mask_split}
\phi_i(\vec{r},t) = M(\vec{r})\,\phi_i(\vec{r},t)+\left[1-M(\vec{r})\right]\phi_i(\vec{r},t)
=\phi_i^A(\vec{r},t)+\phi_i^B(\vec{r},t)\, .
\end{equation}
This property can be used to separate the spatial components during a time propagation
according to Fig.~\ref{fig:pes_sheme}~(b).
Starting from a set of orbitals localized in $A$ at $t=0$ it is possible to derive a
time propagation scheme with time step $\Delta t$ by recursively applying