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Re: Optical matrix elements
Posted: Tue Dec 17, 2019 3:42 pm
by Daniele Varsano
Dear Shudong,
double-check that you extracted the correctly the dipole moments, next if the results are not in agreement in the literature, maybe you want to consider to write to the authors.
Best,
Daniele
Re: Optical matrix elements
Posted: Mon Dec 13, 2021 2:51 pm
by Fadil
Daniele Varsano wrote: ↑Fri Sep 13, 2019 9:04 am
Dear Shudong,
the script reads the dipole databases (ndb.dip_iR_and_P_fragment_*), i.e.
q.<v|r|c>
These are needed both in the IP response function and for the BSE spectra.
Best,
Daniele
Dear all,
The dipole matrix elements obtained from 'ndb.dipoles' are 'i*<v|r|c>' or 'i*q*<v|r|c>'? (where q0 = 10^-5 Bohr)
If the latter, the dipole values should be;
(the extracted value)/(i*q0)
Best
Re: Optical matrix elements
Posted: Mon Dec 13, 2021 3:42 pm
by Daniele Varsano
Dear Fadil,
by default the ndb.dipoles files contains the <iR>, <P> e <v> quantities. No q0 is included there.
Best
Daniele
Re: Optical matrix elements
Posted: Tue Dec 14, 2021 10:46 am
by Fadil
Thank you for clarification Daniele.
Best
Re: Optical matrix elements
Posted: Wed Jun 29, 2022 10:27 am
by lyzhao
Dear all,
For yambo 4.5.3
I reactivate this post to make sure whether the DIPOLE* module of yambo have calculated the diagonal and intraband optical matrix elements,
such as p_v1v2, p_c1c2, and p_nn, where v =valence, c = conduction, n = any band.
I have noticed the DIP_P(:,iv,iv,ik_mem,i_sp_pol) in line 266 of DIPOLE_transverse.F
but I don't find the DIP_P(:,ic,ic,ik_mem,i_sp_pol)
Best regards.
Re: Optical matrix elements
Posted: Tue Jul 05, 2022 10:52 am
by Davide Sangalli
Dear Youzhao Lan,
I confirm that yambo, in some cases, computes DIP_P, DIP_v, and if possible also DIP_iR for all nm indexes.
Put
in your input.
Best,
D.
Re: Optical matrix elements
Posted: Tue Jul 05, 2022 12:03 pm
by lyzhao
Dear Davide Sangalli,
Thanks for your confirmation.
Best regards.
Re: Optical matrix elements
Posted: Sat Sep 17, 2022 8:13 am
by lyzhao
Dear Davide Sangalli,
Can I restrict the range of valence and conduction bands with DipBandsAll?
For example, I have 240 bands. By default, DipBandsAll leads to the dip calculations between 240 bands.
If I only want to calculate the dips between bands in the range of 40-200, is there a keyword for this?
I have tried the following input within an ipa calculation (yambo -o c ), but no effect
Code: Select all
% DipBands
40 | 200 | # [DIP] Bands range for dipoles
%
DipBandsALL # [DIP] Compute all bands range, not only valence and conduction
Best regards.
Youzhao Lan
Re: Optical matrix elements
Posted: Mon Sep 19, 2022 9:44 am
by Davide Sangalli
Yeah, you can.
determines the bands range you prefer.
The only requirement is that the first number is smaller or equal than the index of the last occupied band, while the second number is bigger or equal to the index of the first empty band.
just imposes to compute also the CC (conduction-conduction) and VV (valence-valence) matrix elements, and not only the CV (conduction-valence) ones.
Best,
D.
Re: Optical matrix elements
Posted: Tue Sep 27, 2022 9:28 am
by Fadil
Dear all,
For the calculations of dielectric function or EELS with the finite momentum (q =/ 0), how can we extract '<nk| exp(i(q+G)r) | mk-q>' matrix elements as a function of n, m, q, G?
Best