Dear Developer;
If ignore the e-h coupling, I only want to know the transition from HOMO-LUMO at Gamma or other specific k point in a single particle picture, can ypp do this?
Thanis
SSC
can I get information about interband transition
Moderators: Davide Sangalli, andrea marini, Daniele Varsano
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Re: can I get information about interband transition
Dear Xixi,
I did not understand exaclty your question, what do you want to look at?
The independent particle transition can be seen at DFT level, looking at the KS energies in the report file for each k points.
If your are interested in also oscillator strength, you can do an independent particle calculation, i.e. a BSE-like calculation
without exchange and eh correlation, and analyze it with ypp.
Best,
Daniele
I did not understand exaclty your question, what do you want to look at?
The independent particle transition can be seen at DFT level, looking at the KS energies in the report file for each k points.
If your are interested in also oscillator strength, you can do an independent particle calculation, i.e. a BSE-like calculation
without exchange and eh correlation, and analyze it with ypp.
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/
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/