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Xavier Andrade edited Photoemission.tex
over 9 years ago
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imposes periodic boundary conditions that spuriously reintroduces charge that was supposed to disappear.
This is illustrated with a one dimensional example in Fig.~\ref{fig:pes_nfft}~(a) where a wavepacket
launched towards the left edge of the simulation box reappears from the other.
\begin{figure}[h!]
\begin{center}
\includegraphics[width=\columnwidth]{figures/nfft_discretization/nfft_discretization.eps}
\caption{\label{fig:pes_nfft}
Scheme illustrating different discretization strategies for Eq.~\eqref{eq:FMM_prop_aux} in one dimension.
In all the cases an initial wavepacket (green) is launched towards the left side of a simulation box of
length $L$ and discretized in $n$ sampling points spaced by $\Delta x$. $A$ and $B$ indicate the
space partitions corresponding to Fig.~\ref{fig:pes_sheme}.
Owing to the discretization of the Fourier integrals periodic conditions are imposed at the boundaries and
the wavepacket wraps around the edges of the simulation box (red).
The time evolution is portrayed together with a momentum space representation (yellow), with spacing $\Delta k$
and maximum momentum $k_{\rm max}$, in three situations differing in the strategy used to map real and
momentum spaces:(a) Fast Fourier transform (FFT), (b) FFT extended with zeros (zero padding) in a box enlarged
by a factor $\alpha$, and (c) zero padding with NFFT.
}
\end{center}
\end{figure}
An alternative discretization strategy is that of using zero padding.
This is done by embedding the systems into a simulation box enlarged by a factor $\alpha>1$, extending