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phonon resolved luminescent Lineshape #291

Merged
merged 45 commits into from
May 28, 2024
Merged

phonon resolved luminescent Lineshape #291

merged 45 commits into from
May 28, 2024

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jbouquiaux
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Summary

  • New module in abipy/lumi/lineshape allowing to compute and analyze the luminescent lineshape following a multi-phonon mode model. The atomic relaxation is projected along the phonon eigenvectors of the system, allowing a phonon-projected decomposition of the electronic transition induced relaxation. Better agreement with experimental vibronic peaks in the PL is expected than with plot_lineshape_1D_zero_temp() function of the abipy/lumi/deltaSCF module. Fully compatible with the abipy/embedding/embedding_jfc.py module., allowing to get defect phonons in large supercells. test file shows an example of use.

Julien Bouquiaux and others added 30 commits May 4, 2021 18:52
lumi_works.py update[C
22063be
@gonzex
fix typos
afa3ac8
@jbouquiaux
remove PhononWork[C
e81224d
@jbouquiaux
creation lumi.py
1a35139
@jbouquiaux
scf object from relaxs
26117c2
@jbouquiaux
test from_relax
9881467
@jbouquiaux
test from_relax
65a689c
@jbouquiaux
last change
ed63558
@jbouquiaux
last change before merge
9d1ca76
@jbouquiaux
update of deltaSCF.py, pd dataframe inclusion
f236aa2
@jbouquiaux
add DEN deps
cc61c0d
@jbouquiaux
Merge branch 'develop' of https://github.com/jbouquiaux/abipy into de…
bce5ce3 
…velop
@jbouquiaux
clean up
dadd350
@jbouquiaux
possibility to add metadata to lumi_works, + instanciation of deltaSC…
2ea4393 
…F object from directly from json file. Should be tested
@jbouquiaux
add get_dict()
170cf32
@jbouquiaux
minor change
78728c3
@jbouquiaux
Creation of lineshape.py
b1187fb
@jbouquiaux
plot band structures
7f93444
@jbouquiaux
not opening gsr files
4c75975
@jbouquiaux
Creation phonon_folding
e6bb170
@jbouquiaux
Creation phonon_folding
4197de2
@jbouquiaux
Modifs lumiwork
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@jbouquiaux
Modifs lumiwork
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@jbouquiaux
Modifs lumiwork
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@jbouquiaux
Modifs lumiwork
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@jbouquiaux
Merge branch 'abinit:develop' into develop
974c839
@jbouquiaux
Modif lumiwork
467d40c
@jbouquiaux
Merge branch 'abinit:develop' into develop
6564792
@jbouquiaux
Merge branch 'abinit:develop' into develop
2918b0c
@jbouquiaux
Cleaning LumiWork
7e70b4b
@gmatteo gmatteo merged commit c309ff5 into abinit:develop May 28, 2024
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gmatteo commented May 28, 2024

Thanks for this great contribution.

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3 participants
@jbouquiaux @gmatteo @gonzex