Reference : DFTB+, a software package for efficient approximate density functional theory based a...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
Physical, chemical, mathematical & earth Sciences : Physics
Engineering, computing & technology : Computer science
Physics and Materials Science; Computational Sciences
http://hdl.handle.net/10993/43030
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
English
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 mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
Stuckenberg, F. [> >]
Tkatchenko, Alexandre mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit]
Yu, V. W.-Z [> >]
Frauenheim, Thomas [> >]
2020
The Journal of Chemical Physics
152
12
Electronic Structure Software
124101
Yes (verified by ORBilu)
International
0021-9606
[en] Electronic Structure Software ; density-functional tight binding
[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.
Researchers ; Professionals
http://hdl.handle.net/10993/43030
10.1063/1.5143190
http://aip.scitation.org/doi/10.1063/1.5143190
All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
H2020 ; 725291 - BeStMo - Beyond Static Molecules: Modeling Quantum Fluctuations in Complex Molecular Environments
FnR ; FNR11274975 > Martin Stöhr > > Coupling nuclear dynamics to electronic correlation in molecular materials > 01/10/2016 > 30/09/2020 > 2016

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