[gpaw-users] Questions on LCAO-TDDFT

[Tuomas Rossi]

Hi Felio,

Thank you for using GPAW and LCAOTDDFT code!

Regarding hot carriers, we have recently written a paper 
https://arxiv.org/abs/2002.12087 where we describe the hot-carrier 
analysis methodology in more detail. The relevant post-processing tools 
are also to be released in near future.

General time-dependent potentials (including Gaussian pulse) for 
LCAOTDDFT were added to GPAW after the latest release version 20.1.0, so 
until the next release, they are available only in the development 
installation. See an example in the documentation of the development 
version in
https://wiki.fysik.dtu.dk/gpaw/dev/documentation/tddft/lcaotddft.html#time-dependent-potential

I'll keep you updated when the hot-carrier analysis tools are also released.

Best regards,

Tuomas



On 05/06/2020 12.51, Zelio Fusco via gpaw-users wrote:
> 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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