DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

B. Hourahine, B. Aradi, V. Blum, F. Bonafé, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitrică, A. Dominguez, S. Ehlert, M. Elstner, T. van der Heide, J. Hermann, S. Irle, J. J. Kranz, C. Köhler, T. Kowalczyk, T. Kubař, I. S. Lee, V. Lutsker, R. J. Maurer, S. K. Min, I. Mitchell, C. Negre, T. A. Niehaus, A. M. N. Niklasson, A. J. Page, A. Pecchia, G. Penazzi, M. P. Persson, J. Řezáč, C. G. Sánchez, M. Sternberg, M. Stöhr, F. Stuckenberg, A. Tkatchenko, V. W.-z. Yu, T. Frauenheim

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DOI: 10.1063/1.5143190
Published: 2020-03-23
Container: The Journal of Chemical Physics
Publisher: AIP Publishing
Open access: unknown

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Cite this work

BibTeX

@article{allodium:10.1063/1.5143190,
  title = {DFTB+, a software package for efficient approximate density functional theory based atomistic simulations},
  author = {B. Hourahine and B. Aradi and V. Blum and F. Bonafé and A. Buccheri and C. Camacho and C. Cevallos and M. Y. Deshaye and T. Dumitrică and A. Dominguez and S. Ehlert and M. Elstner and T. van der Heide and J. Hermann and S. Irle and J. J. Kranz and C. Köhler and T. Kowalczyk and T. Kubař and I. S. Lee and V. Lutsker and R. J. Maurer and S. K. Min and I. Mitchell and C. Negre and T. A. Niehaus and A. M. N. Niklasson and A. J. Page and A. Pecchia and G. Penazzi and M. P. Persson and J. Řezáč and C. G. Sánchez and M. Sternberg and M. Stöhr and F. Stuckenberg and A. Tkatchenko and V. W.-z. Yu and T. Frauenheim},
  year = {2020},
  journal = {The Journal of Chemical Physics},
  doi = {10.1063/1.5143190},
  url = {https://doi.org/10.1063/1.5143190}
}

RIS

TY  - JOUR
TI  - DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
AU  - B. Hourahine
AU  - B. Aradi
AU  - V. Blum
AU  - F. Bonafé
AU  - A. Buccheri
AU  - C. Camacho
AU  - C. Cevallos
AU  - M. Y. Deshaye
AU  - T. Dumitrică
AU  - A. Dominguez
AU  - S. Ehlert
AU  - M. Elstner
AU  - T. van der Heide
AU  - J. Hermann
AU  - S. Irle
AU  - J. J. Kranz
AU  - C. Köhler
AU  - T. Kowalczyk
AU  - T. Kubař
AU  - I. S. Lee
AU  - V. Lutsker
AU  - R. J. Maurer
AU  - S. K. Min
AU  - I. Mitchell
AU  - C. Negre
AU  - T. A. Niehaus
AU  - A. M. N. Niklasson
AU  - A. J. Page
AU  - A. Pecchia
AU  - G. Penazzi
AU  - M. P. Persson
AU  - J. Řezáč
AU  - C. G. Sánchez
AU  - M. Sternberg
AU  - M. Stöhr
AU  - F. Stuckenberg
AU  - A. Tkatchenko
AU  - V. W.-z. Yu
AU  - T. Frauenheim
PY  - 2020
JO  - The Journal of Chemical Physics
DO  - 10.1063/1.5143190
UR  - https://doi.org/10.1063/1.5143190
ER  -

APA

Hourahine, B., Aradi, B., Blum, V., Bonafé, F., Buccheri, A., Camacho, C., Cevallos, C., Deshaye, M. Y., Dumitrică, T., Dominguez, A., Ehlert, S., Elstner, M., Heide, T. V. D., Hermann, J., Irle, S., Kranz, J. J., Köhler, C., Kowalczyk, T., Kubař, T., Lee, I. S., Lutsker, V., Maurer, R. J., Min, S. K., Mitchell, I., Negre, C., Niehaus, T. A., Niklasson, A. M. N., Page, A. J., Pecchia, A., Penazzi, G., Persson, M. P., Řezáč, J., Sánchez, C. G., Sternberg, M., Stöhr, M., Stuckenberg, F., Tkatchenko, A., Yu, V. W., & Frauenheim, T. (2020). DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. The Journal of Chemical Physics. https://doi.org/10.1063/1.5143190

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