Article (Scientific journals)
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
Hourahine, Ben; Aradi, Bálint; Blum, Volker et al.
2020In Journal of Chemical Physics, 152 (12), p. 124101
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Keywords :
Electronic Structure Software; density-functional tight binding
Abstract :
[en] 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.
Disciplines :
Computer science
Physics
Chemistry
Author, co-author :
Hourahine, Ben
Aradi, Bálint
Blum, Volker
Bonafé, F.
Buccheri, A.
Camacho, C.
Cevallos, C.
Deshaye, M. Y.
Dumitrică, T.
Dominguez, A.
Ehlert, S.
Elstner, Marcus
van der Heide, T.
Hermann, Jan
Irle, Stephan
Kranz, Julian J.
Köhler, Christof
Kowalczyk, Tim
Kubař, Tomá Vs
Lee, I. S.
Lutsker, V.
Maurer, Reinhard J.
Min, S. K.
Mitchell, I.
Negre, C.
Niehaus, Thomas A.
Niklasson, A. M. N.
Page, A. J.
Pecchia, A.
Penazzi, G.
Persson, M. P.
Řezá\vc, Jan
Sánchez, C. G.
Sternberg, M.
Stoehr, Martin ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
Stuckenberg, F.
Tkatchenko, Alexandre ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
Yu, V. W.-Z
Frauenheim, Thomas
More authors (29 more) Less
External co-authors :
yes
Language :
English
Title :
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
Publication date :
23 March 2020
Journal title :
Journal of Chemical Physics
ISSN :
1089-7690
Publisher :
American Institute of Physics, New York, United States - New York
Special issue title :
Electronic Structure Software
Volume :
152
Issue :
12
Pages :
124101
Peer reviewed :
Peer Reviewed verified by ORBi
Focus Area :
Physics and Materials Science
Computational Sciences
European Projects :
H2020 - 725291 - BeStMo - Beyond Static Molecules: Modeling Quantum Fluctuations in Complex Molecular Environments
FnR Project :
FNR11274975 - Coupling Nuclear Dynamics To Electronic Correlation In Molecular Materials, 2016 (01/10/2016-30/09/2020) - Martin Stöhr
Funders :
CE - Commission Européenne [BE]
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since 28 April 2020

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