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Xavier Andrade edited Photoemission.tex
over 9 years ago
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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.
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. Each KS orbital is propagated in real space on a restricted simulation
box box, and then
matched at the boundary with a momentum-space
representation on infinitely extended plane waves. representation.
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 $\phi_i^A(\vec{r})$