exciton wave functions

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cakir
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exciton wave functions

#1 Post by cakir » Thu Jun 05, 2014 12:00 pm

Dear vasp users,

is it possible to calculate exciton wave functions with vasp?

best,
Last edited by cakir on Thu Jun 05, 2014 12:00 pm, edited 1 time in total.
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yuanchang_li
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Re: exciton wave functions

#2 Post by yuanchang_li » Mon Apr 06, 2020 4:08 am

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,
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ferenc_karsai
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Re: exciton wave functions

#3 Post by ferenc_karsai » Wed May 13, 2020 6:43 am

Exitonic wavefunctions are not implemented, but alternatively fat bands can be plotted.
Please check the tutorial to it:
wiki/index.php/BSE_-_Tutorial
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deyan_mihaylov2
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Re: exciton wave functions

#4 Post by deyan_mihaylov2 » Wed May 20, 2020 2:26 am

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
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