Publications
Since DFTK is mostly developed as part of academic research, we would greatly appreciate if you cite our research papers as appropriate. See the CITATION.bib in the root of the DFTK repo and the publication list on this page for relevant citations. The current DFTK reference paper to cite is
@article{DFTKjcon,
author = {Michael F. Herbst and Antoine Levitt and Eric Cancès},
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},
}
Additionally the following publications describe DFTK or one of its algorithms:
M. F. Herbst and A. Levitt. A robust and efficient line search for self-consistent field iterations (Submitted). ArXiv:2109.14018. (Supplementary material and computational scripts).
M. F. Herbst, A. Levitt and E. Cancès. DFTK: A Julian approach for simulating electrons in solids. JuliaCon Proceedings, 3, 69 (2021).
M. F. Herbst and A. Levitt. Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory. Journal of Physics: Condensed Matter, 33, 085503 (2021). ArXiv:2009.01665. (Supplementary material and computational scripts).
Research conducted with DFTK
The following publications report research employing DFTK as a core component. Feel free to drop us a line if you want your work to be added here.
E. Cancès, G. Dusson, G. Kemlin and A. Levitt. Practical error bounds for properties in plane-wave electronic structure calculations (Submitted). ArXiv:2111.01470.
E. Cancès, G. Kemlin and A. Levitt. Convergence analysis of direct minimization and self-consistent iterations SIAM Journal on Matrix Analysis and Applications, 42, 243 (2021). ArXiv:2004.09088.
M. F. Herbst, A. Levitt and E. Cancès. A posteriori error estimation for the non-self-consistent Kohn-Sham equations. Faraday Discussions, 224, 227 (2020). ArXiv:2004.13549. (Reference implementation).