Contour plot of the quasi-particle gap

[rezuzu]

Dear all,

I have finished my G0W0 calculation ( yambo -d -g n -c ) and my BSE calculation ( yambo -b -o b -y d -V qp) normally.
After that i want to:

1. plot the charge distributions of the electronic states in the region of the band gap at Γ ( few valance bands and few conduction bands) for gaining an insight into the character of the LUMO and HOMO.

2. do a contour plot of the quasi-particle gap (ie. magnitude of the expansion coefficients ) of my 2D system (chlorographene) to demonstate the nature of some peaks observed in the optical absorption spectrum.


Is there an YPP command for that?

thanks in adavance

Karim

[claudio]

Dear Karim

in ypp there is a tool to interpolate the quasi-particle band structure on a set of k-points. (http://www.yambo-code.org/input_file/ypp/ypp_bands.php)
Then you can obtain the contour plot with some plotting software as Mathematica, gnuplot (http://gnuplot.info), matplotlib (http://matplotlib.org/) or others

regarding the charge distribution, if you mean the electronic one, remember that GoWo does not change the wave-function,
so your HOMO, LUMO wiil be the same of DFT, just use your DFT code to the charge density or ypp -s d.
If instead you are interested in the electron-hole excitation, you can plot the electron-holo wave-function
with ypp -e w (check also ypp -e a and ypp -e w, http://www.yambo-code.org/input_file/ypp/index.php).

best regards
Claudio

[rezuzu]

Dear Claudio,

Thank you very much


Karim