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David Strubbe edited Photoemission.tex
over 9 years ago
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Electron photoemission or simply photoemission embraces all the processes where an
atom, a molecule or a bulks surface is ionized under the effect of an external electromagnetic field.
In experiments, the ejected electrons are measured with detectors that are capable
to characterize of characterizing their kinetic properties.
Energy-resolved $P(E)$ and momentum-resolved $P(\vec{k})$ photoemission probabilities are quite
interesting observables since they carry important informations, for instance, on the parent
ion~\cite{Puschnig:2009ho,Wiessner:2014kq} or on the ionization process itself~\cite{Huismans:2011kh}.
...
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.
We have developed a scheme to calculate photoemission based on real-time TDDFT that is currently implemented in Octopus. We use a mixed
real real- and
momentum space 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.
The matching is made with the help of a mask function $M(\vec{r})$, like the one shown
in 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)
\\ \nonumber
=\phi_i^A(\vec{r},t)+\phi_i^B(\vec{r},t)\, .
\end{equation}