[gpaw-users] Questions on LCAO-TDDFT

[Zelio Fusco]

Dear GPAW community,

I am a new user of this software and I find it great!

I have been able to get good data on ground state systems but now I have to move toward excited states.
In particular, I am interested in working on TD-DFT simulations of plasmonic materials using LCAO basis, so I started from the documentation on the Na2 dimer and the following Ag nanoparticle (https://wiki.fysik.dtu.dk/gpaw/documentation/tddft/lcaotddft.html).

After selecting the energies, it is shown how to transform the density matrix to the KS electron-hole basis and the plot the transitions as a contribution map. From there, I would like to exctract the total hot-electrons and hot-holes distribution at a given time as per the reference https://doi.org/10.1039/C8FD00154E. Is there any build in function in the post-processing that does that?

I also have one more question, which may already be asked, but I couldn't find a proper answer/documentation, so sorry if this is a repetition! How can I excite the system with a polarized laser pulse instead of a delta-kick? I found a CWField class in gpaw/tddft/laser.py but I can't use it in LCAOTDDFT. Additionally, that is a continuous oscillations source. Is it possible to have a time-dependent 'gaussian" envelope to excite the system?

Thanks in advance for any help,
Cheers,
Zelio
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