Dear yambo developer,
I interested to calculate the triplet exciton in a non polarized system.
Do I need to run DFT for spin resolve system?
Best regards,
Zara
Tehran University
triplet excitons
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Daniele Varsano
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Re: triplet excitons
Dear Zara,
No, in principle it is not needed.
You can calculate triplet excitation in BSE simply not including the exchange part in the kernel.
This can be done by setting:
and eventually including the coupling term.
See eg: M. Rohlfing and SG. Louie PRB 62 4927 (2000)
Best,
Daniele
No, in principle it is not needed.
You can calculate triplet excitation in BSE simply not including the exchange part in the kernel.
This can be done by setting:
Code: Select all
BSENGexx= 0See eg: M. Rohlfing and SG. Louie PRB 62 4927 (2000)
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/