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

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. ; 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.-z. ; Frauenheim, T.



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 ...

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