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exciton wave functions
Posted: Thu Jun 05, 2014 12:00 pm
by cakir
Dear vasp users,
is it possible to calculate exciton wave functions with vasp?
best,
Re: exciton wave functions
Posted: Mon Apr 06, 2020 4:08 am
by yuanchang_li
Dear cakir,
I also want to know whether VASP can calculate the exciton wave functions. Could you please give me some ideas?
Thanks a lot!
Best regards,
Re: exciton wave functions
Posted: Wed May 13, 2020 6:43 am
by ferenc_karsai
Exitonic wavefunctions are not implemented, but alternatively fat bands can be plotted.
Please check the tutorial to it:
wiki/index.php/BSE_-_Tutorial
Re: exciton wave functions
Posted: Wed May 20, 2020 2:26 am
by deyan_mihaylov2
You can construct the exciton wavefunctions in the basis of Kohn-Sham orbitals (WAVECAR). See eqs. 5-9 in
https://aip.scitation.org/doi/10.1063/1.4997048