Extensions of the time-dependent density functional based tight-binding approach

Autor: Domínguez, A., Aradi, B., Frauenheim, T., Lutsker, V., Niehaus, T. A.

The time-dependent density functional based tight-binding (TD-DFTB) approach is generalized to account for fractional occupations. In addition, an on-site correction leads to marked qualitative and quantitative improvements over the original method.

Externí odkaz: http://arxiv.org/abs/1302.3362

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

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5003999f34dc1eef1800351ddd785f64
https://hal.archives-ouvertes.fr/hal-02537806/file/1.5143190.pdf

Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method.

Autor: Lutsker, V., Aradi, B., Niehaus, T. A.

Publikováno v: Journal of Chemical Physics; 2015, Vol. 143 Issue 18, p1-14, 14p, 4 Charts, 6 Graphs

Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.

Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.