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DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
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(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 ISSN 0021-9606.
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WRAP-DFTB-software-package-efficient-density-atomistic-simulations-Hourahine-2020.pdf - Published Version - Requires a PDF viewer. Available under License Creative Commons Attribution 4.0. Download (2876Kb) | Preview |
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Official URL: http://dx.doi.org/10.1063/1.5143190
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.
Item Type: | Journal Article | |||||||||||||||
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Subjects: | Q Science > QD Chemistry | |||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | |||||||||||||||
Library of Congress Subject Headings (LCSH): | Density functionals | |||||||||||||||
Journal or Publication Title: | The Journal of Chemical Physics | |||||||||||||||
Publisher: | AIP Publishing | |||||||||||||||
ISSN: | 0021-9606 | |||||||||||||||
Official Date: | 2020 | |||||||||||||||
Dates: |
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Volume: | 152 | |||||||||||||||
Number: | 12 | |||||||||||||||
Article Number: | 124101 | |||||||||||||||
DOI: | 10.1063/1.5143190 | |||||||||||||||
Status: | Peer Reviewed | |||||||||||||||
Publication Status: | Published | |||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||||||||
Date of first compliant deposit: | 1 June 2020 | |||||||||||||||
Date of first compliant Open Access: | 1 June 2020 | |||||||||||||||
RIOXX Funder/Project Grant: |
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