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. Kohler, T. Kowalczyk, T. Kubař, I. S. LeeV. 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, Alexandre Tkatchenko, V. W.-z Yu, T. Frauenheim

Research output: Contribution to journalArticle

7 Citations (Scopus)
2 Downloads (Pure)

Abstract

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 as the density functional based tight binding (DFTB) and the extended tight binding method, it enables simulations of large systems and long timescales with reasonable accuracy while being considerably faster for typical simulations than the respective ab initio methods. Based on the DFTB framework, it additionally offers approximated versions of various DFT extensions including hybrid functionals, time dependent formalism for treating excited systems, electron transport using non-equilibrium Green's functions, and many more. DFTB+ can be used as a user-friendly standalone application in addition to being embedded into other software packages as a library or acting as a calculation-server accessed by socket communication. We give an overview of the recently developed capabilities of the DFTB+ code, demonstrating with a few use case examples, discuss the strengths and weaknesses of the various features, and also discuss on-going developments and possible future perspectives.

Original languageEnglish
Article number124101
Number of pages19
JournalJournal of Chemical Physics
Volume152
Issue number12
DOIs
Publication statusPublished - 23 Mar 2020

Keywords

  • electronic structure theory
  • software engineering
  • open quantum systems
  • excited states
  • dispersion interactions
  • nanotube modeling
  • molecular dynamics method
  • correlated systems
  • GPU acceleration
  • parallel algorithms

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    • 1 Software

    DFTB+: 20.1

    Hourahine, B., Aradi, B., Pecchia, A., Ehlert, S., Bonafé, F. P., Řezáč, J., Buccheri, A., Kranz, J. J., Dominguez, A., van der Heide, T., Kubař, T., Niehaus, T., Mitchell, I., Camacho, C., Sánchez, C. G., Aradi, B., Yu, V., Cevallos, C., Vitkun, C., Penazzi, G. & 1 others, Pankov, Y., 22 Jul 2020

    Research output: Non-textual formSoftware

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    Cite this

    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., van der Heide, T., Hermann, J., Irle, S., Kranz, J. J., Kohler, C., Kowalczyk, T., Kubař, T., ... Frauenheim, T. (2020). DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. Journal of Chemical Physics, 152(12), [124101]. https://doi.org/10.1063/1.5143190