Dear all,
I saw that you can use ypp to compute the electronic part of the exciton wavefunction around a hole fixed in r-space.
I saw in the code that you are computing it for a fixed exciton state \lambda this way:
rho_{re, rh=const.}^{\lambda} = |psi_{re,rh=const.}^{\lambda}|^2
= |\sum_{k vc} e^{ik(r_e - rh=const.)} u*_{vk}(rh=const.) u_{ck}(re) A_{kvc}^{\lambda}|^2
Can you tell me why hole part of the wavefunction is conjugated?
If I would write out the same equation naively, I would not get the same phase factor as you, rather e^{ik(r_e + rh=const.)}
and a non-conjugated u_{vk}(rh=const.) Bloch-part
Thanks in advance for your help.
Best,
Franz
Exciton wavefunction around fixed hole
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Exciton wavefunction around fixed hole
Franz Fischer
PhD student / IMPRS-UFAST fellow
Institute of Physical Chemistry
University of Hamburg
PhD student / IMPRS-UFAST fellow
Institute of Physical Chemistry
University of Hamburg
- Daniele Varsano
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Re: Exciton wavefunction around fixed hole
Dear Franz,
I'm not sure if I have understood your question,
excitonic wavefunction (phi) in real space is given by (omitting lambda):
phi(re,rh)=\sum_k\sum_cv A_cvk \psi_ck(re)\psi_vk(rh)*
see e.g. eq.50 in PRB 62, 4927 (2000), where psi_v/c are the valence and conduction Bloch function.
Can you elaborate more your doubt?
Best,
Daniele
I'm not sure if I have understood your question,
excitonic wavefunction (phi) in real space is given by (omitting lambda):
phi(re,rh)=\sum_k\sum_cv A_cvk \psi_ck(re)\psi_vk(rh)*
see e.g. eq.50 in PRB 62, 4927 (2000), where psi_v/c are the valence and conduction Bloch function.
Can you elaborate more your doubt?
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
-
- Posts: 47
- Joined: Wed Jul 20, 2022 9:36 am
Re: Exciton wavefunction around fixed hole
Dear Daniele,
thanks for clarifying.
I did not know that it was defined like that and I also saw another paper (PRB 105, 115416 (2022) see eq. A19) that defines it without conjugation of the hole wavefunction that lead to my confusion.
Thanks again!
Best,
Franz
thanks for clarifying.
I did not know that it was defined like that and I also saw another paper (PRB 105, 115416 (2022) see eq. A19) that defines it without conjugation of the hole wavefunction that lead to my confusion.
Thanks again!
Best,
Franz
Franz Fischer
PhD student / IMPRS-UFAST fellow
Institute of Physical Chemistry
University of Hamburg
PhD student / IMPRS-UFAST fellow
Institute of Physical Chemistry
University of Hamburg