DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
- Autores
- Hourahine, B.; Aradi, B.; Blum, V.; Bonafé, F.; Buccheri, A.; Camacho, C.; Cevallos, C.; Deshaye, M. Y.; Dumitric, T.; Dominguez, A.; Ehlert, S.; Elstner, M.; Van Der Heide, T.; Hermann, J.; Irle, S.; Kranz, J.J.; Köhler, C.; Kowalczyk, T.; Kubar, T.; Lee, I.S.; Lutsker, V.; Maurer, R.J.; Min, S.K.; Mitchell, I.; Negre, C.; Niehaus, T.A.; Niklasson, A.M.N.; Page, A.J.; Pecchia, A.; Penazzi, G.; Persson, M.P.; Rezac, J.; Sanchez, Cristian Gabriel; Sternberg, M.; Stöhr, M.; Stuckenberg, F.; Tkatchenko, A.; Yu, V.W.Z.; Frauenheim, T.
- Año de publicación
- 2020
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- 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.
Fil: Hourahine, B.. University of Strathclyde; Reino Unido
Fil: Aradi, B.. Universitat Bremen; Alemania
Fil: Blum, V.. University of Duke; Estados Unidos
Fil: Bonafé, F.. Max Planck Institute For The Structure And Dynamics Of Matter; Alemania
Fil: Buccheri, A.. University Of Bristol; Reino Unido
Fil: Camacho, C.. Universidad de Costa Rica; Costa Rica
Fil: Cevallos, C.. Universidad de Costa Rica; Costa Rica
Fil: Deshaye, M. Y.. Western Washington University; Estados Unidos
Fil: Dumitric, T.. University of Minnesota; Estados Unidos
Fil: Dominguez, A.. Universitat Bremen; Alemania
Fil: Ehlert, S.. Universitat Bonn; Alemania
Fil: Elstner, M.. Karlsruhe Institute Of Technology; Alemania
Fil: Van Der Heide, T.. Universitat Bremen; Alemania
Fil: Hermann, J.. Freie Universität Berlin; Alemania
Fil: Irle, S.. Oak Ridge National Laboratory; Estados Unidos
Fil: Kranz, J.J.. Karlsruhe Institute Of Technology; Alemania
Fil: Köhler, C.. Universitat Bremen; Alemania
Fil: Kowalczyk, T.. Western Washington University.; Estados Unidos
Fil: Kubar, T.. Karlsruhe Institute Of Technology; Alemania
Fil: Lee, I.S.. Ulsan National Institute Of Science And Technology; Estados Unidos
Fil: Lutsker, V.. Universitat Regensburg; Alemania
Fil: Maurer, R.J.. University of Warwick; Reino Unido
Fil: Min, S.K.. Ulsan National Institute Of Science And Technology; Corea del Sur
Fil: Mitchell, I.. Institute For Basic Science, Daejeon; Corea del Sur
Fil: Negre, C.. Los Alamos National Laboratory Theoretical Division; Estados Unidos
Fil: Niehaus, T.A.. Universite Lyon 2; Francia
Fil: Niklasson, A.M.N.. Los Alamos National Laboratory Theoretical Division; Estados Unidos
Fil: Page, A.J.. School Of Environmental And Life Sciences; Australia
Fil: Pecchia, A.. Centre National de la Recherche Scientifique; Francia
Fil: Penazzi, G.. Universitat Bremen; Alemania
Fil: Persson, M.P.. No especifíca;
Fil: Rezac, J.. Institute of Organic Chemistry and Biochemistry; República Checa
Fil: Sanchez, Cristian Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza. Instituto Interdisciplinario de Ciencias Básicas. - Universidad Nacional de Cuyo. Instituto Interdisciplinario de Ciencias Básicas; Argentina
Fil: Sternberg, M.. Argonne National Laboratory; Estados Unidos
Fil: Stöhr, M.. University Of Luxembourg; Luxemburgo
Fil: Stuckenberg, F.. Universitat Bremen; Alemania
Fil: Tkatchenko, A.. University Of Luxembourg; Luxemburgo
Fil: Yu, V.W.Z.. University of Duke; Estados Unidos
Fil: Frauenheim, T.. Universitat Bremen; Alemania - Materia
-
density functional tight binding
DFTB+
DFT - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
.jpg)
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/140877
Ver los metadatos del registro completo
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DFTB+, a software package for efficient approximate density functional theory based atomistic simulationsHourahine, B.Aradi, B.Blum, V.Bonafé, F.Buccheri, A.Camacho, C.Cevallos, C.Deshaye, M. Y.Dumitric, T.Dominguez, A.Ehlert, S.Elstner, M.Van Der Heide, T.Hermann, J.Irle, S.Kranz, J.J.Köhler, C.Kowalczyk, T.Kubar, T.Lee, I.S.Lutsker, V.Maurer, R.J.Min, S.K.Mitchell, I.Negre, C.Niehaus, T.A.Niklasson, A.M.N.Page, A.J.Pecchia, A.Penazzi, G.Persson, M.P.Rezac, J.Sanchez, Cristian GabrielSternberg, M.Stöhr, M.Stuckenberg, F.Tkatchenko, A.Yu, V.W.Z.Frauenheim, T.density functional tight bindingDFTB+DFThttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1DFTB+ 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.Fil: Hourahine, B.. University of Strathclyde; Reino UnidoFil: Aradi, B.. Universitat Bremen; AlemaniaFil: Blum, V.. University of Duke; Estados UnidosFil: Bonafé, F.. Max Planck Institute For The Structure And Dynamics Of Matter; AlemaniaFil: Buccheri, A.. University Of Bristol; Reino UnidoFil: Camacho, C.. Universidad de Costa Rica; Costa RicaFil: Cevallos, C.. Universidad de Costa Rica; Costa RicaFil: Deshaye, M. Y.. Western Washington University; Estados UnidosFil: Dumitric, T.. University of Minnesota; Estados UnidosFil: Dominguez, A.. Universitat Bremen; AlemaniaFil: Ehlert, S.. Universitat Bonn; AlemaniaFil: Elstner, M.. Karlsruhe Institute Of Technology; AlemaniaFil: Van Der Heide, T.. Universitat Bremen; AlemaniaFil: Hermann, J.. Freie Universität Berlin; AlemaniaFil: Irle, S.. Oak Ridge National Laboratory; Estados UnidosFil: Kranz, J.J.. Karlsruhe Institute Of Technology; AlemaniaFil: Köhler, C.. Universitat Bremen; AlemaniaFil: Kowalczyk, T.. Western Washington University.; Estados UnidosFil: Kubar, T.. Karlsruhe Institute Of Technology; AlemaniaFil: Lee, I.S.. Ulsan National Institute Of Science And Technology; Estados UnidosFil: Lutsker, V.. Universitat Regensburg; AlemaniaFil: Maurer, R.J.. University of Warwick; Reino UnidoFil: Min, S.K.. Ulsan National Institute Of Science And Technology; Corea del SurFil: Mitchell, I.. Institute For Basic Science, Daejeon; Corea del SurFil: Negre, C.. Los Alamos National Laboratory Theoretical Division; Estados UnidosFil: Niehaus, T.A.. Universite Lyon 2; FranciaFil: Niklasson, A.M.N.. Los Alamos National Laboratory Theoretical Division; Estados UnidosFil: Page, A.J.. School Of Environmental And Life Sciences; AustraliaFil: Pecchia, A.. Centre National de la Recherche Scientifique; FranciaFil: Penazzi, G.. Universitat Bremen; AlemaniaFil: Persson, M.P.. No especifíca;Fil: Rezac, J.. Institute of Organic Chemistry and Biochemistry; República ChecaFil: Sanchez, Cristian Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza. Instituto Interdisciplinario de Ciencias Básicas. - Universidad Nacional de Cuyo. Instituto Interdisciplinario de Ciencias Básicas; ArgentinaFil: Sternberg, M.. Argonne National Laboratory; Estados UnidosFil: Stöhr, M.. University Of Luxembourg; LuxemburgoFil: Stuckenberg, F.. Universitat Bremen; AlemaniaFil: Tkatchenko, A.. University Of Luxembourg; LuxemburgoFil: Yu, V.W.Z.. University of Duke; Estados UnidosFil: Frauenheim, T.. Universitat Bremen; AlemaniaAmerican Institute of Physics2020-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/140877Hourahine, B.; Aradi, B.; Blum, V.; Bonafé, F.; Buccheri, A.; et al.; DFTB+, a software package for efficient approximate density functional theory based atomistic simulations; American Institute of Physics; Journal of Chemical Physics; 152; 12; 3-2020; 1-200021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.5143190info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:47:52Zoai:ri.conicet.gov.ar:11336/140877instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:47:52.224CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
| dc.title.none.fl_str_mv |
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations |
| title |
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations |
| spellingShingle |
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations Hourahine, B. density functional tight binding DFTB+ DFT |
| title_short |
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations |
| title_full |
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations |
| title_fullStr |
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations |
| title_full_unstemmed |
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations |
| title_sort |
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations |
| dc.creator.none.fl_str_mv |
Hourahine, B. Aradi, B. Blum, V. Bonafé, F. Buccheri, A. Camacho, C. Cevallos, C. Deshaye, M. Y. Dumitric, T. Dominguez, A. Ehlert, S. Elstner, M. Van Der Heide, T. Hermann, J. Irle, S. Kranz, J.J. Köhler, C. Kowalczyk, T. Kubar, T. Lee, I.S. Lutsker, V. Maurer, R.J. Min, S.K. Mitchell, I. Negre, C. Niehaus, T.A. Niklasson, A.M.N. Page, A.J. Pecchia, A. Penazzi, G. Persson, M.P. Rezac, J. Sanchez, Cristian Gabriel Sternberg, M. Stöhr, M. Stuckenberg, F. Tkatchenko, A. Yu, V.W.Z. Frauenheim, T. |
| author |
Hourahine, B. |
| author_facet |
Hourahine, B. Aradi, B. Blum, V. Bonafé, F. Buccheri, A. Camacho, C. Cevallos, C. Deshaye, M. Y. Dumitric, T. Dominguez, A. Ehlert, S. Elstner, M. Van Der Heide, T. Hermann, J. Irle, S. Kranz, J.J. Köhler, C. Kowalczyk, T. Kubar, T. Lee, I.S. Lutsker, V. Maurer, R.J. Min, S.K. Mitchell, I. Negre, C. Niehaus, T.A. Niklasson, A.M.N. Page, A.J. Pecchia, A. Penazzi, G. Persson, M.P. Rezac, J. Sanchez, Cristian Gabriel Sternberg, M. Stöhr, M. Stuckenberg, F. Tkatchenko, A. Yu, V.W.Z. Frauenheim, T. |
| author_role |
author |
| author2 |
Aradi, B. Blum, V. Bonafé, F. Buccheri, A. Camacho, C. Cevallos, C. Deshaye, M. Y. Dumitric, T. Dominguez, A. Ehlert, S. Elstner, M. Van Der Heide, T. Hermann, J. Irle, S. Kranz, J.J. Köhler, C. Kowalczyk, T. Kubar, T. Lee, I.S. Lutsker, V. Maurer, R.J. Min, S.K. Mitchell, I. Negre, C. Niehaus, T.A. Niklasson, A.M.N. Page, A.J. Pecchia, A. Penazzi, G. Persson, M.P. Rezac, J. Sanchez, Cristian Gabriel Sternberg, M. Stöhr, M. Stuckenberg, F. Tkatchenko, A. Yu, V.W.Z. Frauenheim, T. |
| author2_role |
author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author |
| dc.subject.none.fl_str_mv |
density functional tight binding DFTB+ DFT |
| topic |
density functional tight binding DFTB+ DFT |
| purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
| dc.description.none.fl_txt_mv |
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. Fil: Hourahine, B.. University of Strathclyde; Reino Unido Fil: Aradi, B.. Universitat Bremen; Alemania Fil: Blum, V.. University of Duke; Estados Unidos Fil: Bonafé, F.. Max Planck Institute For The Structure And Dynamics Of Matter; Alemania Fil: Buccheri, A.. University Of Bristol; Reino Unido Fil: Camacho, C.. Universidad de Costa Rica; Costa Rica Fil: Cevallos, C.. Universidad de Costa Rica; Costa Rica Fil: Deshaye, M. Y.. Western Washington University; Estados Unidos Fil: Dumitric, T.. University of Minnesota; Estados Unidos Fil: Dominguez, A.. Universitat Bremen; Alemania Fil: Ehlert, S.. Universitat Bonn; Alemania Fil: Elstner, M.. Karlsruhe Institute Of Technology; Alemania Fil: Van Der Heide, T.. Universitat Bremen; Alemania Fil: Hermann, J.. Freie Universität Berlin; Alemania Fil: Irle, S.. Oak Ridge National Laboratory; Estados Unidos Fil: Kranz, J.J.. Karlsruhe Institute Of Technology; Alemania Fil: Köhler, C.. Universitat Bremen; Alemania Fil: Kowalczyk, T.. Western Washington University.; Estados Unidos Fil: Kubar, T.. Karlsruhe Institute Of Technology; Alemania Fil: Lee, I.S.. Ulsan National Institute Of Science And Technology; Estados Unidos Fil: Lutsker, V.. Universitat Regensburg; Alemania Fil: Maurer, R.J.. University of Warwick; Reino Unido Fil: Min, S.K.. Ulsan National Institute Of Science And Technology; Corea del Sur Fil: Mitchell, I.. Institute For Basic Science, Daejeon; Corea del Sur Fil: Negre, C.. Los Alamos National Laboratory Theoretical Division; Estados Unidos Fil: Niehaus, T.A.. Universite Lyon 2; Francia Fil: Niklasson, A.M.N.. Los Alamos National Laboratory Theoretical Division; Estados Unidos Fil: Page, A.J.. School Of Environmental And Life Sciences; Australia Fil: Pecchia, A.. Centre National de la Recherche Scientifique; Francia Fil: Penazzi, G.. Universitat Bremen; Alemania Fil: Persson, M.P.. No especifíca; Fil: Rezac, J.. Institute of Organic Chemistry and Biochemistry; República Checa Fil: Sanchez, Cristian Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza. Instituto Interdisciplinario de Ciencias Básicas. - Universidad Nacional de Cuyo. Instituto Interdisciplinario de Ciencias Básicas; Argentina Fil: Sternberg, M.. Argonne National Laboratory; Estados Unidos Fil: Stöhr, M.. University Of Luxembourg; Luxemburgo Fil: Stuckenberg, F.. Universitat Bremen; Alemania Fil: Tkatchenko, A.. University Of Luxembourg; Luxemburgo Fil: Yu, V.W.Z.. University of Duke; Estados Unidos Fil: Frauenheim, T.. Universitat Bremen; Alemania |
| description |
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. |
| publishDate |
2020 |
| dc.date.none.fl_str_mv |
2020-03 |
| dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
| format |
article |
| status_str |
publishedVersion |
| dc.identifier.none.fl_str_mv |
http://hdl.handle.net/11336/140877 Hourahine, B.; Aradi, B.; Blum, V.; Bonafé, F.; Buccheri, A.; et al.; DFTB+, a software package for efficient approximate density functional theory based atomistic simulations; American Institute of Physics; Journal of Chemical Physics; 152; 12; 3-2020; 1-20 0021-9606 CONICET Digital CONICET |
| url |
http://hdl.handle.net/11336/140877 |
| identifier_str_mv |
Hourahine, B.; Aradi, B.; Blum, V.; Bonafé, F.; Buccheri, A.; et al.; DFTB+, a software package for efficient approximate density functional theory based atomistic simulations; American Institute of Physics; Journal of Chemical Physics; 152; 12; 3-2020; 1-20 0021-9606 CONICET Digital CONICET |
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eng |
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eng |
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info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5143190 |
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info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ |
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openAccess |
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https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ |
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application/pdf application/pdf |
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American Institute of Physics |
| publisher.none.fl_str_mv |
American Institute of Physics |
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reponame:CONICET Digital (CONICET) instname:Consejo Nacional de Investigaciones Científicas y Técnicas |
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CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas |
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dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar |
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13.070432 |