Spinor components of the exciton wavefunction

[Will_2]

Dear Developers,

I would like to be able to extract the four spinor components of an exciton wavefunction in a system with spin-orbit coupling, and the spatial wavefunction component associated with each spinor. I was wondering if there is a method of extracting this information from the BSE output, please?

Many thanks for your help - much appreciated.

All the best,

Will

[Daniele Varsano]

Dear Will,

the spinor components in the excitonic wavefunctions are summed up.
If you want to look at each component you need to slightly modify the source:

in ypp/excitons/excitons_WFs.F
you will find:

Code: Select all

193        wf_vc(neh) = conjg(WF1_ir(1))*WF2_ir(1)
194        if(n_spinor==2) wf_vc(neh) = wf_vc(neh) + conjg(WF1_ir(2))*WF2_ir(2)

and you can comment the first or second line for the first and second spinor components respectively.

Best,
Daniele

[Will_2]

Dear Daniele,

That's really helpful, thank you very much.

All the best,

William