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835ed36
First check-in of Sabrina's PhonPrep.py
ajm143 Feb 23, 2022
3e6815e
Version 2 from Sabrina
ajm143 Feb 24, 2022
66eba09
Testing permission to write
Feb 24, 2022
9a58b20
Changes to PhononPrep.py as requested by Andrew + Rebecca, added fold…
Feb 28, 2022
5085765
deleted some .adf and .chge_trans outputs for cleanliness
Feb 28, 2022
1e98b5c
Added some headers and subroutine outlines for Phonon EELS using keyw…
ajm143 Mar 2, 2022
4c24999
First attempt at an ADF reader
ajm143 Mar 3, 2022
a45bf55
First attempt at reading a phonon file
ajm143 Mar 4, 2022
c4b15d8
Made a tool to wrap up all bin files in a directory to fmt.bz2 and ba…
ajm143 Mar 10, 2022
54f8022
Merge branch 'develop' of github.com:optados-developers/optados into …
ajm143 Mar 10, 2022
f424838
Revert "Made a wrapper ./tools/optados_test_runner.sh for unpacking a…
ajm143 Mar 10, 2022
a61108b
Merge branch 'develop' of github.com:optados-developers/optados into …
ajm143 Mar 11, 2022
5bc2e0b
Merge develop into phonons
ajm143 Mar 11, 2022
ec7b298
change PhonPrep.py to separate atom name and number in output .chge_t…
Mar 28, 2022
d7c911a
Tested PhonoPrep.py changes for separating atom name and number change
Mar 28, 2022
166ac3f
Joint codefest between AJM and RJN looking at aloof_scattering.
ajm143 Jul 1, 2022
0b67502
Uploading code so Sabrina can see it
Rebecca-Nicholls Sep 16, 2022
0f47e18
Latest version of semiclassical - doesn't work
Rebecca-Nicholls Oct 20, 2022
ca3f5b4
Merge develop into phonons
Nov 12, 2025
b8a904a
Tidied phonon_eels ready for further work. Put the make.system back t…
Nov 12, 2025
0086347
Tweaks and prototyping with RJN ready to code up impact scattering
Nov 14, 2025
6590619
First commit of JWB's vib-EELS code
irrotational Jun 8, 2026
c9f9ea3
ran pre-commit, code now fprettified
irrotational Jun 20, 2026
1e0d9c6
Updated documentation for vib-EELS
irrotational Jun 21, 2026
2b1e5fa
Fixed bug in aff/dwf outfile unit numbers
irrotational Jun 22, 2026
b71cd7d
Improved handling of LO/TO splitting for aloof
irrotational Jun 26, 2026
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46 changes: 46 additions & 0 deletions optados/documents/bib.bib
Original file line number Diff line number Diff line change
Expand Up @@ -215,6 +215,52 @@ @article{mizoguchi
journal = {Journal of Physics: Condensed Matter}
}

% vib-EELS: Aloof Theory
@article{Radtke_et_al_2017,
title = {First-Principles Vibrational Electron Energy Loss Spectroscopy of $\ensuremath{\beta}$-Guanine},
author = {Radtke, G. and Taverna, D. and Lazzeri, M. and Balan, E.},
journal = {Phys. Rev. Lett.},
volume = {119},
issue = {2},
pages = {027402},
numpages = {5},
year = {2017},
month = {Jul},
publisher = {American Physical Society},
doi = {10.1103/PhysRevLett.119.027402},
url = {https://link.aps.org/doi/10.1103/PhysRevLett.119.027402}
}

% vib-EELS: Impact Theory (1/2)
@article{Nicholls_et_al_2019,
title = {Theory of momentum-resolved phonon spectroscopy in the electron microscope},
author = {Nicholls, R. J. and Hage, F. S. and McCulloch, D. G. and Ramasse, Q. M. and Refson, K. and Yates, J. R.},
journal = {Phys. Rev. B},
volume = {99},
issue = {9},
pages = {094105},
numpages = {7},
year = {2019},
month = {Mar},
publisher = {American Physical Society},
doi = {10.1103/PhysRevB.99.094105},
url = {https://link.aps.org/doi/10.1103/PhysRevB.99.094105}
}

% vib-EELS: Impact Theory (2/2)
@article{Sinha_2001,
doi = {10.1088/0953-8984/13/34/304},
url = {https://doi.org/10.1088/0953-8984/13/34/304},
year = {2001},
month = {aug},
publisher = {},
volume = {13},
number = {34},
pages = {7511},
author = {Sunil K Sinha},
title = {Theory of inelastic x-ray scattering from condensed matter},
journal = {Journal of Physics: Condensed Matter},
}

%%%%%%%%% All the ones above here I know are necessary. AJM

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