Extraction of time dependent change of bands

[Bramhachari Khamari]

Dear developers,
I have done a real time simulation for a material. I loaded previously computed QP correction for the real time simulation. As the carriers and screen interaction varies as time progresses, My question is

i) How can I extract the information of time dependent change of bands after the time evolution.
Any help in this regard will be appreciated.

Regards,

[Davide Sangalli]

Dear Bramhachari,
it is not a trivial question.

Yambo computes the time-dependent density matrix of the system.
How to extract a time-dependent band-structure from this needs to be defined.

A shortcut could be to diagonalize the instantaneous hamiltonian.
To this end, you can add to your input file, the variable

Code: Select all

RTUpdateE

(it's a highly experimental feature, and it may not work)
It will store in the ndb.RT_carriers database the time-dependent energies, which you can try to later plot generating a time-dependent band-structure with ypp_rt

Please keep in mind, however, that this is not a formal definition.

D.

[Bramhachari Khamari]

Dear Sir,
Thanks for the quick reply.

Regards,