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

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; Stuckenberg, F.; Tkatchenko, Alexandre; Yu, V. W.-Z; Frauenheim, Thomas

doi:10.1063/1.5143190

Reference : DFTB+, a software package for efficient approximate density functional theory based a...


	Document type :	Scientific journals : Article
	Discipline(s) :	Physical, chemical, mathematical & earth Sciences : Chemistry Physical, chemical, mathematical & earth Sciences : Physics Engineering, computing & technology : Computer science
	Focus Areas :	Physics and Materials Science; Computational Sciences
	To cite this reference:	http://hdl.handle.net/10993/43030

Title :	DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
Language :	English
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 [> >]
Publication date :	2020
Journal title :	The Journal of Chemical Physics
Volume :	152
Issue/season :	12
Special issue title :	Electronic Structure Software
Pages :	124101
Peer reviewed :	Yes (verified by ORBi^lu)
Audience :	International
ISSN :	0021-9606
Keywords :	[en] 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.
Target :	Researchers ; Professionals
Permalink :	http://hdl.handle.net/10993/43030
DOI :	10.1063/1.5143190
Other URL :	http://aip.scitation.org/doi/10.1063/1.5143190
Mentions required by the publisher for OA :	All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
Framework Programme / European Project :	H2020 ; 725291 - BeStMo - Beyond Static Molecules: Modeling Quantum Fluctuations in Complex Molecular Environments
FnR project :	FnR ; FNR11274975 > Martin Stöhr > > Coupling nuclear dynamics to electronic correlation in molecular materials > 01/10/2016 > 30/09/2020 > 2016

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