The singlet-triplet splitting

[Ou.Hala]

Hi,

I'm new in YAMBO and I which if you can give me an idea about how I can do the singlet-triplet splitting calculation for graphene nanostructures.

Thanks.


Ouarrad Hala
PhD student of the Mohammed V University, Morocco.

[Daniele Varsano]

Dear Ourrad,
it is possible to calculate singlet and triplet excitations by solving the BSE equation.
By default, Yambo calculates singlet excitations and I invite you to have a look to the tutorials to understand how to set up a GW/BSE calculations. Next triplet excitations are accessible by setting to zero the exchange part of the kernel:

Code: Select all

BSENGexx = 0 eV

This is explained for instance in M. Rohlfing and SG Louie PRB 62, 4927 (2000), Eq. 25

Best,

Daniele

[Ou.Hala]

Dear Professor,

Thank you so much.

Bests,



Ouarrad Hala,
PhD student of the Mohammed V University, Morocco.