[Octopus-users] ionization probabilities

[Miguel Marques]

  Hi,

> I read in the CPC paper that Octopus is able to calculate ionization
> probabilities, but I didn't find the utility.

In fact there is none ;) The way you have to calculate ionization yields
is by sending a laser field agains a molecule, and use absorbing boundary
conditions (a mask). If the mask is far enough from the molecule, hen the
ionization probability is just proporcional to the density that left the
simulation box (it is output in the file td.genral/multipoles). However,
yuo should bear in mind that the LDA (or the GGA) will overestimate a lot
the ionization... There is also some support in octopus to calculate the
angilar distribution of ionizatioon, but this is not documented (the code
is there in any case ;)))

  ciao,
  miguel