Unable to generate input file for real time simulation for the non-linear regime

Questions and doubts about features of non linear optic in Yambo (yamb_nl)

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Bramhachari Khamari
Posts: 89
Joined: Wed Oct 23, 2019 5:52 am

Unable to generate input file for real time simulation for the non-linear regime

Post by Bramhachari Khamari » Fri Dec 20, 2019 11:55 am

Dear developers,
To run the real time simulation of h-BN in the non-linear regime it is suggested in the paper (https://journals.aps.org/prb/abstract/1 ... .84.245110) that one need to set the input for life time of the perturbed electronic population and dephasing rate. I could not find the variables related to the same in my input file. Here is my input file generated with yambo_rt -q p.

negf # [R] Real-Time dynamics
HXC_Potential= "NONE" # [SC] SC HXC Potential
% RTBands
6 | 10 | # [RT] Bands
%
Integrator= "EULER + RK2" # [RT] Integrator. Use keywords space separated ( "EULER/EXPn/INV" "SIMPLE/RK2/RK4/HEUN" "RWA")
PhLifeTime= 0.500000 fs # [RT] Dephasing Time
RTstep=10.000000 as # [RT] Real Time step length
NETime= 0.100000 ps # [RT] Simulation Time
% IOtime
0.10000 | 0.00000 | 0.00000 | fs # [RT] Time between to consecutive I/O (OBSERVABLEs,CARRIERs - GF - OUTPUT)
%
% Field1_Freq
5.100000 | 5.100000 | eV # [RT Field1] Frequency
%
Field1_Int= 2000. kWLm2 # [RT Field1] Intensity
Field1_Width= 50.00000 fs # [RT Field1] Width
Field1_kind= "QSSIN" # [RT Field1] Kind(SIN|RES|ANTIRES|GAUSS|DELTA|QSSIN)
Field1_pol= "linear" # [RT Field1] Pol(linear|circular)
% Field1_Dir
0.000000 | 1.000000 | 0.000000 | # [RT Field1] Versor
%
% Field1_Dir_circ
0.00 | 0.00 | 0.00 | # [RT Field1] Versor_circ
%
Field1_Tstart= 0.500000fs # [RT Field1] Initial Time

Wit the above input file there is no information about the number of carriers generated by the pulse as a function of time in the output.
I would like to know how to generate input for real time approach in non-linear regime.

Regards,
Bramha
Bramhachari Khamari
Post Doctoral Fellow
Department of Physics
IIT Kanpur, India.

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Davide Sangalli
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Re: Unable to generate input file for real time simulation for the non-linear regime

Post by Davide Sangalli » Wed Feb 05, 2020 4:48 pm

Dear Bramha,
two comments.

The first one is that the calculation of the number of carriers generated during the real-time simulation is not yet available in the GPL version
Hopefully it will in the next future. Besides that you can reproduce all the other results from the linked PRB with yambo_rt

The second comment is that instead, for the non-linear regime, the yambo_nl project has been developed.
It uses an approach which is different from the one of yambo_rt.
For more details see here:
https://iopscience.iop.org/article/10.1 ... 48X/ab15d0

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/

Bramhachari Khamari
Posts: 89
Joined: Wed Oct 23, 2019 5:52 am

Re: Unable to generate input file for real time simulation for the non-linear regime

Post by Bramhachari Khamari » Tue Nov 24, 2020 1:52 pm

Dear Sir,
I would like to know the following regarding Yambo
i) whether the calculation of the number of carriers generated during the real-time simulation (using yambo_rt) is available in the GPL version. If, yes which version has this feature
ii) Which version of yambo has part of the code related to pump probe set up.

Regards,
Bramhachari Khamari
Post Doctoral Fellow
IIT Kanpur
Bramhachari Khamari
Post Doctoral Fellow
Department of Physics
IIT Kanpur, India.

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claudio
Posts: 368
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Re: Unable to generate input file for real time simulation for the non-linear regime

Post by claudio » Fri Nov 27, 2020 8:25 am

Dear Bramhachari Khamari

unfortunately this part of the code is not available in the GPL,
probably it will be released next years
stay tuned

best
Claudio Attaccalite
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com

Bramhachari Khamari
Posts: 89
Joined: Wed Oct 23, 2019 5:52 am

Re: Unable to generate input file for real time simulation for the non-linear regime

Post by Bramhachari Khamari » Mon Nov 30, 2020 7:39 am

Dear Sir,
Thank you for the reply.

Regards,
Bramhachari Khamari
Bramhachari Khamari
Post Doctoral Fellow
Department of Physics
IIT Kanpur, India.

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