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Xavier Andrade edited photoemission2.tex
over 9 years ago
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This is done by embedding the system into a simulation box enlarged by a factor $\alpha>1$, extending
the orbitals with zeros in the outer region as shown in Fig.~\ref{fig:pes_nfft}(b).
In this way, the periodic boundaries are pushed away from the simulation box and the wavepackets have to travel
an additional distance
of $2(\alpha -1)L$ before
appearing reappearing from the other side.
In doing
so so, the computational cost is increased by adding $(\alpha -1)n$ points for each orbital.
This cost can be greatly reduced using a special grid with only two additional points placed at $\pm \alpha L$
as shown in Fig.~\ref{fig:pes_nfft}(c).
...
In this case we can drop the equation for $\varphi^B_i$ responsible for the ingoing flow
and obtain the set
\begin{align}\label{eq:MM_prop_aux}
\left\{
\begin{array}{l}
\varphi^A_i(\vec{r},t+\Delta t) = M \hat{U}(\Delta t)
\phi^A_i(\vec{r},t)\\ \phi^A_i(\vec{r},t)\ ,\\
\varphi^B_i(\vec{r},t+\Delta t) = 0
\\ \ ,\\
\vartheta^A_i(\vec{k},t+\Delta t) = \frac1{
(2\pi)^{\frac{3}{2}}} \int {\rm d}\vec{r} e^{-\mathrm{i}\vec{k}\cdot\vec{r}} (1-M) \hat{U}(\Delta t)
\phi^A_i(\vec{r},t)
\\ \ ,\\
\vartheta^B_i(\vec{k},t+\Delta t) = \hat{U}_{\rm v}(\Delta t)
\phi^B_i(\vec{k},t) \phi^B_i(\vec{k},t)\ .
\end{array}
\right. .
\end{align}
This new set of equations together with \eqref{eq:FMM_prop} lifts the periodic conditions at the
boundaries and secures numerical stability for arbitrary long time propagations.