xsf problem

[vitoversace]

Dear Daniele,

i try to plot the xsf file of exciton wave function of 1-dim hydrogen chain from the reference file given in tutorial by XCRYSDEN,
but unfortunately i get the attached pic with no exciton wave function along the chain !!! What is going wrong here ???


Is there any possibility in yambo to get the exciton density, too ???


Bests
Vito

[Daniele Varsano]

Dear Vito,
if you did all the step correctly to plot the exciton (see if your xsf file contains grid data!!), then you have to say to xcrysden to plot it, because it is not done by default.
This is done by using the Tools/Datagrid menu:
you can have a look here
http://www.xcrysden.org/doc/density.html

Best,
Daniele

[vitoversace]

Dear Daniele,

Thanks, what about visualization of exciton DENSITY in excited states ???
Is there any way to get this out of the data, too ?

Bests
Vito

[Daniele Varsano]

Dear Vito,
excitonic wavefunction is an excited state density!!
What do you mean by exciton wavefunction in excited sate?
Best,
Daniele

[vitoversace]

Dear Daniele,

(1) Excitonic density in the excited state = real space distribution of the electron with respect to the hole = PSI_excitonic (r_h , r_e) * cmplx (PSI_excitonic (r_h , r_e))

(2) ypp gives only an excitonic wave function, namely PSI_excitonic (r_h , r_e) at fixed hole position .

(3) Can i have (1) from the data, too ?

Bests
Vito

[Daniele Varsano]

Dear Vito,
ypp gives you already the electron-hole distribution: |\Psi_exc(r_e,r_h)|^2

Best,
Daniele