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.

Argonne National Laboratory Lemont Illinois 60439 USA

Bremen Center for Computational Materials Science University of Bremen Bremen Germany

Center for Multidimensional Carbon Materials Institute for Basic Science Ulsan 44919 South Korea

CNR ISMN Via Salaria km 29 300 00015 Monterotondo Stazione Rome Italy

Computational Sciences and Engineering Division Oak Ridge National Laboratory Oak Ridge Tennessee 37831 USA

Dassault Systemes Cambridge United Kingdom

Department of Chemistry and Advanced Materials Science and Engineering Center Western Washington University Bellingham Washington 98225 USA

Department of Chemistry Ulsan National Institute of Science and Technology Ulsan South Korea

Department of Chemistry University of Warwick Gibbet Hill Road Coventry CV4 7AL United Kingdom

Department of Mechanical Engineering and Materials Science Duke University Durham North Carolina 27708 USA

Department of Mechanical Engineering University of Minnesota Minneapolis Minnesota 55455 USA

Department of Physics and Materials Science University of Luxembourg L 1511 Luxembourg City Luxembourg

Freie Universität Berlin Berlin Germany

Institut 1 Theoretische Physik University of Regensburg Regensburg Germany

Institute of Organic Chemistry and Biochemistry AS CR Prague Czech Republic

Institute of Physical Chemistry Karlsruhe Institute of Technology Karlsruhe Germany

Instituto Interdisciplinario de Ciencias Básicas Universidad Nacional de Cuyo CONICET Facultad de Ciencias Exactas y Naturales Mendoza Argentina

Max Planck Institute for the Structure and Dynamics of Matter Hamburg Germany

School of Chemistry University of Bristol Cantock's Close Bristol BS8 1TS United Kingdom

School of Chemistry University of Costa Rica San José 11501 2060 Costa Rica

School of Environmental and Life Sciences University of Newcastle Callaghan Australia

SUPA Department of Physics The University of Strathclyde Glasgow G4 0NG United Kingdom

Theoretical Division Los Alamos National Laboratory Los Alamos New Mexico 87545 USA

Université de Lyon Université Claude Bernard Lyon 1 CNRS Institut Lumière Matière F 69622 Villeurbanne France

University of Bonn Bonn Germany

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