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

Autor: Hourahine, B., Aradi, B., Blum, V., Bonafé, F., Buccheri, A., Camacho, C., Cevallos, C., Deshaye, M. Y., Dumitric, T. Ä., Dominguez, A., Ehlert, S., Elstner, M., Van Der Heide, T., 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., Å&tild, ezáč, J., Sánchez, C. G., Sternberg, M., Stöhr, M., Stuckenberg, F., Tkatchenko, A., Yu, V. W.-Z., Frauenheim, T.

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (12), pp.124101. ⟨10.1063/1.5143190⟩
The Journal of Chemical Physics
The journal of chemical physics, 152 (12), Art. Nr.: 124101
Buccheri, A, Hourahine, B, Aradi, B, Blum, V, Bonafé, F, Camacho, C, Cevallos, C, Deshaye, M, Dumitrica, T, García, A, Ehlert, S, Elstner, M, van der Heide, T, Hermann, J, Irle, S, Kranz, J, Köhler, C, Kowalczyk, T, Kubar, T, Seong Lee, I, Lutsker, V, Maurer, R, Min, S, Mitchell, I, Negre, C, Niehaus, T, Niklasson, A, Page, A, Pecchia, A, Penazzi, G, Persson, M, Rezac, J, Sanchez, C, Sternberg, M, Stöhr, M, Stuckenberg, F, Tkatchenko, A, Yu, W & Frauenheim, T 2020, ' DFTB+, a software package for efficient approximate density functional theory based atomistic simulations ', Journal of Chemical Physics, vol. 152, no. 12, 152, pp. 124101 . https://doi.org/10.1063/1.5143190
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
info:eu-repo/grantAgreement/EC/H2020/725291

DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory (DFT), such a

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https://hal.archives-ouvertes.fr/hal-02537806/file/1.5143190.pdf