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

Alex Buccheri, Ben Hourahine*, Balint Aradi*, Volker Blum, Franco Bonafé, Cristopher Camacho, Caterina Cevallos, Megan Deshaye, Traian Dumitrica, Adriel García, Sebastian Ehlert, Marcus Elstner, Tammo van der Heide, Jan Hermann, Stephan Irle, Julian Kranz, Christof Köhler, Tim Kowalczyk, Tomas Kubar, In Seong LeeVitalij Lutsker, Reinhard Maurer, Seung Min, Izaac Mitchell, Christian Negre, Thomas Niehaus, Anders Niklasson, Alister Page, Alessandro Pecchia, Gabriele Penazzi, Martin Persson, Jan Rezac, Cristian Sanchez, M Sternberg, Martin Stöhr, Frank Stuckenberg, Alexandre Tkatchenko, Wenzhe Yu, Thomas Frauenheim

*Corresponding author for this work

Research output: Contribution to journalSpecial issue (Academic Journal)peer-review

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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 number152
Pages (from-to)124101
Number of pages19
JournalJournal of Chemical Physics
Volume152
Issue number12
DOIs
Publication statusPublished - 23 Mar 2020

Keywords

  • Tight-binding model
  • Computer software
  • Electronic Structure
  • Quantum mechanical calculations
  • Atomistic simulations

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