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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., et al. (2020). DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. The Journal of Chemical Physics, 152(12): 124101. doi:10.1063/1.5143190.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0006-0D4D-7 Version Permalink: http://hdl.handle.net/21.11116/0000-0006-0D4E-6
Genre: Journal Article

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 Creators:
Hourahine, B.1, Author
Aradi, B.1, Author
Blum, V.1, Author
Bonafé, F.2, Author              
Buccheri, A.1, Author
Camacho, C.1, Author
Cevallos, C.1, Author
Deshaye, M. Y.1, Author
Dumitrică, T.1, Author
Dominguez, A.1, Author
Ehlert, S.1, Author
Elstner, M.1, Author
van der Heide, T.1, Author
Hermann, J.1, Author
Irle, S.1, Author
Kranz, J. J.1, Author
Köhler, C.1, Author
Kowalczyk, T.1, Author
Kubař, T.1, Author
Lee, I. S.1, Author
Lutsker, V.1, AuthorMaurer, R. J.1, AuthorMin, S. K.1, AuthorMitchell, I.1, AuthorNegre, C.1, AuthorNiehaus, T. A.1, AuthorNiklasson, A. M. N.1, AuthorPage, A. J.1, AuthorPecchia, A.1, AuthorPenazzi, G.1, AuthorPersson, M. P.1, AuthorŘezáč, J.1, AuthorSánchez, C. G.1, AuthorSternberg, M.1, AuthorStöhr, M.1, AuthorStuckenberg, F.1, AuthorTkatchenko, A.1, AuthorYu, V. W.-z.1, AuthorFrauenheim, T.1, Author more..
Affiliations:
1external, ou_persistent22              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

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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.

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Language(s): eng - English
 Dates: 2019-12-202020-02-272020-03-232020-03-31
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.5143190
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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 152 (12) Sequence Number: 124101 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226