Can we run eletroluminescence or fluorescence calculations??

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Can we run eletroluminescence or fluorescence calculations??

Postby schopra1980 » Sat Mar 01, 2014 8:42 am

Dear All,
I would be glad if somebody can tell me whether we can run electroluminescence or fluorescence calculations using Yambo?? I am basically interested in the emission properties of samples like Graphene and related samples. If yes then is there any possibility of getting higher errors in the above calculations in either molecular or periodic samples??
Regards,
Dr. Siddheshwar chopra,
M.Sc., Ph.D (Physics)
Assistant Professor (Physics),
Amity University, Noida, India.
schopra1980
 
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Re: Can we run eletroluminescence or fluorescence calculatio

Postby Daniele Varsano » Sat Mar 01, 2014 1:31 pm

Dear Siddheshwar,
Yambo does not perform relaxations, neither in ground state neither in excited states. Anyway if you have the structures of your system calculated with some other codes/methods you can use yambo to calculate absorption/emission.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Re: Can we run eletroluminescence or fluorescence calculatio

Postby schopra1980 » Sun Mar 02, 2014 6:51 am

Dear Sir,
Thanks for the information. Can I run absorption/emission calculations on molecules too?? Does it have any effect on the efficiency of the spectrum ?? Could you provide me the commands for running emission spectra from ABINIT o/p file?? Say excitation wavelength is 300nm.
Regards,
Dr. Siddheshwar chopra,
M.Sc., Ph.D (Physics)
Assistant Professor (Physics),
Amity University, Noida, India.
schopra1980
 
Posts: 7
Joined: Tue Jan 21, 2014 9:51 am

Re: Can we run eletroluminescence or fluorescence calculatio

Postby Daniele Varsano » Sun Mar 02, 2014 4:26 pm

Dear Siddheshwar,

Can I run absorption/emission calculations on molecules too??

Yes, as you can treat system in the supercell approximation.

Does it have any effect on the efficiency of the spectrum ??

No, if you take care of avoiding spurious interactions between system replica: i.e. big enough supercells, and/or modified coulomb cutoff technique (see eg PHYSICAL REVIEW B 73, 205119 2006).

Could you provide me the commands for running emission spectra from ABINIT o/p file?? Say excitation wavelength is 300nm

Please have a look to the tutorials in the yambo web page: http://www.yambo-code.org/tutorials/ carefully, there you can find step by step how to run a calculations on different systems (including molecules, see fantastic dimensions tutorial) with different approximations (RPA, TDDFT, GW etc.).

Moreover please note that one you have run the proper interface, there is not any difference if you calculated your ground state with abinit or quantum espresso.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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