dftbplus/dftbplus [DFTB+]: Release 17.1

Bálint Aradi; Ben Hourahine

doi:10.5281/zenodo.809965

dftbplus/dftbplus [DFTB+]: Release 17.1

Bálint Aradi (Developer), Ben Hourahine (Developer)

Research output: Non-textual form › Software

Abstract

DFTB+ is an implementation of the Density Functional based Tight Binding (DFTB) method, containing many extensions to the original method. The development is supported by various groups, resulting in a code which is probably the most versatile DFTB-implementation, with some unique features not available in other implementations so far.

Original language	English
Publisher	Zenodo
Edition	Geneva
Media of output	Online
Size	1.3 MB
DOIs	https://doi.org/10.5281/zenodo.809965
Publication status	Published - 16 Jun 2017

Keywords

quantum chemistry
condensed matter simulation
materials science modelling
semi-empirical models

Access to Document

10.5281/zenodo.809965Licence: GNU LGPL 3

Cite this

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abstract = "DFTB+ is an implementation of the Density Functional based Tight Binding (DFTB) method, containing many extensions to the original method. The development is supported by various groups, resulting in a code which is probably the most versatile DFTB-implementation, with some unique features not available in other implementations so far.",

keywords = "quantum chemistry, condensed matter simulation, materials science modelling, semi-empirical models",

author = "B{\'a}lint Aradi and Ben Hourahine",

year = "2017",

month = jun,

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N2 - DFTB+ is an implementation of the Density Functional based Tight Binding (DFTB) method, containing many extensions to the original method. The development is supported by various groups, resulting in a code which is probably the most versatile DFTB-implementation, with some unique features not available in other implementations so far.

AB - DFTB+ is an implementation of the Density Functional based Tight Binding (DFTB) method, containing many extensions to the original method. The development is supported by various groups, resulting in a code which is probably the most versatile DFTB-implementation, with some unique features not available in other implementations so far.

KW - quantum chemistry

KW - condensed matter simulation

KW - materials science modelling

KW - semi-empirical models

UR - https://github.com/dftbplus/dftbplus/tree/17.1

UR - http://www.dftbplus.org

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ER -

dftbplus/dftbplus [DFTB+]: Release 17.1

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

DFTB+: general package for performing fast atomistic simulations

Directional-dependent thickness and bending rigidity of phosphorene

Formation of helices in graphene nanoribbons under torsion

Excited multiplets of Eu in GaN

Cite this

dftbplus/dftbplus [DFTB+]: Release 17.1

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Datasets

DFTB+: general package for performing fast atomistic simulations

Research output

Directional-dependent thickness and bending rigidity of phosphorene

Formation of helices in graphene nanoribbons under torsion

Excited multiplets of Eu in GaN

Cite this