Skip to content

photodoping approach (constrain DFT) or two chemical potential approach

Ite Lu requested to merge photodoping into main

Description

Here we introduce a constrained DFT approach for photodoping, where we take a few electrons from the valence to conduction bands. The electrons in the conduction bands stay there during the scf calculations.

News snippet

Photodoping approach (constrain DFT) or two chemical potentials approach

Checklist

  • I have checked that my code follows the Octopus coding standards
  • I have added tests for all the new features added in this request.
Edited by Nicolas Tancogne-Dejean

Merge request reports