Re: Exciton analysis after TD-DFT (using ALDA)
Posted: Tue Jul 14, 2026 8:12 am
Dear Vipul,
please note that the electron/hole average density is defined in the unit cell so it will not provide information on the exciton localization in bulk systems.
I do not know if it is implemented in yambopy, anyway you can safely reduce the FFT in ypp. You will have a coarser real space grid but then interpolation can be done using standard plotting tools.
Best,
Daniele
please note that the electron/hole average density is defined in the unit cell so it will not provide information on the exciton localization in bulk systems.
I do not know if it is implemented in yambopy, anyway you can safely reduce the FFT in ypp. You will have a coarser real space grid but then interpolation can be done using standard plotting tools.
Best,
Daniele