GW Band structure changes caused by QP correction
Posted: Sun Jun 28, 2026 7:14 am
Dear all,
After performing standard SCF and NSCF calculations with Quantum ESPRESSO, I carried out a G₀W₀ quasiparticle band calculation with Yambo and interpolated the band structure using ypp_bands.in. The results show a severe distortion of the band structure after applying the QP correction. Specifically, the conduction band corrections near the Gamma point are much smaller than those in other regions, leading to a strongly deformed band structure. What could be the reason for this?
I have attached the following for reference:
Band structure with and without QP correction
Input files: gw_ppa_all_Bz.in and ypp_bands.in
Yours
chenjiashu
Master student, Xiangtan University
After performing standard SCF and NSCF calculations with Quantum ESPRESSO, I carried out a G₀W₀ quasiparticle band calculation with Yambo and interpolated the band structure using ypp_bands.in. The results show a severe distortion of the band structure after applying the QP correction. Specifically, the conduction band corrections near the Gamma point are much smaller than those in other regions, leading to a strongly deformed band structure. What could be the reason for this?
I have attached the following for reference:
Band structure with and without QP correction
Input files: gw_ppa_all_Bz.in and ypp_bands.in
Yours
chenjiashu
Master student, Xiangtan University