Exciton wavefunction phases

Anything regarding the post-processing utility (e.g. excitonic wavefunction analysis) is dealt with in this forum.

Moderators: Davide Sangalli, andrea marini, Daniele Varsano

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arb83@cam.ac.uk
Posts: 98
Joined: Thu Jul 02, 2020 3:56 pm

Exciton wavefunction phases

Post by arb83@cam.ac.uk » Mon Aug 24, 2020 12:49 pm

Dear Yambo Community Forum

I am using ypp -e a to generate the exciton oscillator weights in terms of single particle contributions, following the tutorial here: http://www.yambo-code.org/wiki/index.ph ... e_excitons

Is it possible to generate the relative phases of the weights as well as their moduli squared?

With best wishes,

Alan
Alan Bowman
University of Cambridge

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Daniele Varsano
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Re: Exciton wavefunction phases

Post by Daniele Varsano » Tue Aug 25, 2020 5:00 pm

Dear Alan,
the transition weight are calculated in
./ypp/excitons/excitons_amplitudes.F

Code: Select all

77  do neh = 1,BS_H_dim
 ....
 89      do i_l=BS_E_degs(i_l_grp),BS_E_degs(i_l_grp)+n_lambda_deg-1
 90        A_weight(neh)=A_weight(neh)+BS_mat(neh,i_l)*conjg(BS_mat(neh,i_l))*dip_factor
 91      enddo
as you can see it is defined as the module square: |A(eh)_lambda|^2
by changing that lines of code you can plot separately the real and imaginary part.

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/

DavidPolito93
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Joined: Sat Jun 06, 2020 10:43 am

Re: Exciton wavefunction phases

Post by DavidPolito93 » Tue Mar 08, 2022 6:58 pm

Dear all,

I would like to plot the exciton wave function in real space taking into account also the phase, so not the modulus square of the wave function.

What part of the code should I modify?

Best,

Davide Romanin
-----------------------------------------------------
Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau

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Daniele Varsano
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Re: Exciton wavefunction phases

Post by Daniele Varsano » Wed Mar 09, 2022 11:41 am

Dear Davide,

in ypp/excitons/excitons_WFs.F

Code: Select all

272          !
273          v2plot(ir) = v2plot(ir)+abs(wf_)**2
274          !
here the modulus square is done. You can modify it by looking at the real and imaginary parts.
If I'm not wrong, anyway the phase is rather arbitrary coming from the phase associated to the KS wfs so from the ground state diagonaliation.

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/

DavidPolito93
Posts: 71
Joined: Sat Jun 06, 2020 10:43 am

Re: Exciton wavefunction phases

Post by DavidPolito93 » Mon Mar 21, 2022 12:14 pm

Dear Daniele,

Thank you for your answer!

Best,

Davide
-----------------------------------------------------
Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau

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