CITATION.bib

% Extended abstract describing DFTK along with a short summary of its features
@article{DFTKjcon,
  author = {Herbst, Michael F. and Levitt, Antoine and Cancès, Eric},
  doi = {10.21105/jcon.00069},
  journal = {Proc. JuliaCon Conf.},
  title = {{DFTK}: A {Julian} approach for simulating electrons in solids},
  volume = {3},
  pages = {69},
  year = {2021},
}

% Paper describing the calculation of response properties in DFTK.
% Used for forward-diff derivatives, `solve_ΩplusK_split` and `apply_χ0` functions.
@article{ResponseCalculations,
  author={Canc{\`e}s, Eric and Herbst, Michael F and Kemlin, Gaspard and Levitt, Antoine and Stamm, Benjamin},
  title={Numerical stability and efficiency of response property calculations in density functional theory},
  journal={Letters in Mathematical Physics},
  volume={113},
  number={1},
  pages={21},
  year={2023},
  publisher={Springer}
}

% Paper describing the inexact Krylov algorithm used in the `solve_ΩplusK_split` response calculation
@misc{InexactKrylovResponse,
  title={Efficient {Krylov} methods for linear response in plane-wave electronic structure calculations},
  author={Michael F. Herbst and Bonan Sun},
  year={2025},
  eprint={2505.02319},
  archivePrefix={arXiv},
  primaryClass={math.NA},
  url={https://arxiv.org/abs/2505.02319},
}

% Paper describing the energy cutoff smearing method `BlowupCHV`
@article{BlowupCHV,
  author={Canc{\`e}s, Eric and Hassan, Muhammad and Vidal, Laurent},
  title={Modified-operator method for the calculation of band diagrams of crystalline materials},
  journal={Mathematics of Computation},
  volume={93},
  number={347},
  pages={1203--1245},
  year={2024}
}

% Paper describing the adaptive damping strategy implemented by
% the scf_potential_mixing_adaptive function
@article{AdaptiveDamping,
  author = {Herbst, Michael F. and Levitt, Antoine},
  doi = {10.1016/j.jcp.2022.111127},
  journal = {Journal of Computational Physics},
  title = {A robust and efficient line search for self-consistent field iterations},
  volume = {459},
  pages = {111127},
  year = {2022},
}

% Paper describing the HybridMixing, DielectricMixing and LdosMixing SCF preconditioners
% available inside DFTK
@article{HybridMixing,
  author = {Herbst, Michael F. and Levitt, Antoine},
  doi = {10.1088/1361-648x/abcbdb},
  journal = {J. Phys. Condens. Matter},
  title = {Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory},
  volume = {33},
  pages = {085503},
  year = {2021},
}

% Paper describing the ForwardDiff AD-DFPT framework available in DFTK
@article{Schmitz2025addfpt,
  author = {Schmitz, Niklas Frederik and Ploumhans, Bruno and Herbst, Michael F.},
  doi = {10.1038/s41524-025-01880-3},
  journal = {npj Computational Materials},
  title = {Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parameters},
  year = {2025},
  month = {Dec},
  day = {04},
  volume = {12},
  number = {1},
  pages  = {6},
}