Xavier Andrade edited Photoemission.tex  over 9 years ago

Commit id: 69d017754427a33eacef401cbb659987420367e2

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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 $\phi_i^A(\vec{r})$