Regarding charged systems

[aseem]

Dear Developers,

I am attempting to use Lumen on a charged systems, which is allowed by QE by introducing tot_charge variable for pw.x input file. The charge-neutrality of the unit cell is maintained by introducing jellium of opposite charge throughout the unit cell.

Link to the variable: https://www.quantum-espresso.org/Doc/IN ... tot_charge

Lumen was able to carry out p2y and setup on such a system, and Lumen correctly identified the additional electronic charge introduced. However, I am curious to know if treating such system with Lumen would have any theoretical or technical issues, especially for GW and BSE?

Please note that the system I am dealing with has a gap of 1.5 eV, after introducing the additional 3 electrons (tot_charge = -3).

Kindly let me know.

Warm regards,
Aseem

[claudio]

Dear Aseem,

I'm principle both GW and BSE should work for metalic systems, namely charged systems in your case.

The only thing not perfectly reproduced is probably the Drude peak at \omega=0.

ciao ciao
Claudio

[aseem]

Dear Claudio,

Thanks for the clarification. It seems to work well for me.
Note: my systems is charged and yet semi-conducting. Thus, I don't expect any contributions from of Drude terms.

Warm regards,
Aseem