Citation

If you use this code, please consider citing

@misc{turiansky_machine_2025,
  title = {Machine Learning Phonon Spectra for Fast and Accurate Optical Lineshapes of Defects}, 
  author = {Mark E. Turiansky and John L. Lyons and Noam Bernstein},
  year = {2025},
  number = {arXiv:2508.09113},
  eprint = {2508.09113},
  archiveprefix = {arXiv},
  primaryclass = {cond-mat.mtrl-sci},
  doi = {10.48550/arXiv.2508.09113},
  url = {https://arxiv.org/abs/2508.09113}, 
}

Relevant Literature

In addition, there are a number of works that were crucial in enabling lineshape_tools. Please consider citing them in addition.

General lineshape theory

Consider citing the seminal work on first-principles optical lineshapes:

@article{alkauskas_first-principles_2014,
  title = {First-Principles Theory of the Luminescence Lineshape for the Triplet Transition in Diamond {{NV}} Centres},
  author = {Alkauskas, Audrius and Buckley, Bob B. and Awschalom, David D. and {Van de Walle}, Chris G.},
  year = {2014},
  journal = {New Journal of Physics},
  volume = {16},
  number = {7},
  pages = {073026},
  issn = {1367-2630},
  doi = {10.1088/1367-2630/16/7/073026},
  langid = {english},
}

Consider citing work that extends the above to include temperature dependence:

@article{jin_photoluminescence_2021,
  title = {Photoluminescence Spectra of Point Defects in Semiconductors: {{Validation}} of First-Principles Calculations},
  shorttitle = {Photoluminescence Spectra of Point Defects in Semiconductors},
  author = {Jin, Yu and Govoni, Marco and Wolfowicz, Gary and Sullivan, Sean E. and Heremans, F. Joseph and Awschalom, David D. and Galli, Giulia},
  year = {2021},
  month = aug,
  journal = {Physical Review Materials},
  volume = {5},
  number = {8},
  pages = {084603},
  doi = {10.1103/PhysRevMaterials.5.084603},
}

Dynamical Matrix Evaluation

If you utilize mace to evaluate the dynamical matrix, go to this link for citation information, and if you utilize phonopy to evaluate the dynamical matrix, go to this link for citation information.