Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations

Autores: Hourahine, B.; Berdakin, Matias; Bich, J. A.; Bonafé, F. P.; Camacho, C.; Cui, Q.; Deshaye, M. Y.; Díaz Mirón, G.; Ehlert, S.; Elstner, M.; Frauenheim, T.; Goldman, N.; González León, R. A.; van der Heide, T.; Irle, S.; Kowalczyk, T.; Kubař, T.; Lee, I. S.; Lien Medrano, C. R.; Maryewski, A.; Melson, T.; Min, S. K.; Niehaus, T.; Niklasson, A. M. N.; Pecchia, A.; Reuter, K.; Sanchez, Cristian Gabriel; Scheurer, C.; Sentef, M. A.; Stishenko, P. V.; Vuong, V. Q.; Aradi, B.
Año de publicación: 2025
Idioma: inglés
Tipo de recurso: artículo
Estado: versión publicada
Descripción: DFTB+ is a flexible, open-source software package developed by its community, designed for fast and efficient atomistic quantum mechanical simulations. It employs various methods that approximate density functional theory (DFT), such as density functional-based tight binding (DFTB) and the extended tight binding (xTB) approach allowing simulations of large systems over extended time scales with reasonable accuracy, while being significantly faster than traditional ab initio methods. In recent years, several new extensions of the DFTB method have been developed and implemented in the DFTB+ program package in order to improve the accuracy and generality of the available simulation results. In this paper, we review those enhancements, show several use case examples and discuss the strengths and limitations of its features.
Fil: Hourahine, B.. University of Strathclyde; Reino Unido
Fil: Berdakin, Matias. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Bich, J. A.. Universitat Bremen; Alemania
Fil: Bonafé, F. P.. Max-planck-institut Für Struktur Und Dynamik Der Materie.; Alemania
Fil: Camacho, C.. Universitat Bremen; Alemania
Fil: Cui, Q.. Boston University; Estados Unidos
Fil: Deshaye, M. Y.. Western Washington University.; Estados Unidos
Fil: Díaz Mirón, G.. The Abdus Salam International Centre for Theoretical Physics; Italia
Fil: Ehlert, S.. No especifíca;
Fil: Elstner, M.. Karlsruhe Institute of Technology; Alemania
Fil: Frauenheim, T.. Universitat Bremen; Alemania
Fil: Goldman, N.. University of California; Estados Unidos
Fil: González León, R. A.. Universidad de Costa Rica; Costa Rica
Fil: van der Heide, T.. University of California; Estados Unidos
Fil: Irle, S.. Oak Ridge National Laboratory; Estados Unidos
Fil: Kowalczyk, T.. Western Washington University.; Estados Unidos
Fil: Kubař, T.. Karlsruhe Institute of Technology; Alemania
Fil: Lee, I. S.. No especifíca;
Fil: Lien Medrano, C. R.. Universitat Bremen; Alemania
Fil: Maryewski, A.. Karlsruhe Institute of Technology; Alemania
Fil: Melson, T.. No especifíca;
Fil: Min, S. K.. No especifíca;
Fil: Niehaus, T.. Universite Lyon 2; Francia
Fil: Niklasson, A. M. N.. Los Alamos National High Magnetic Field Laboratory; Estados Unidos
Fil: Pecchia, A.. Institute for the Study of Nanostructured Materials; Italia
Fil: Reuter, K.. Fritz Haber Institute; Alemania
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: Scheurer, C.. Fritz Haber Institute; Alemania
Fil: Sentef, M. A.. Universitat Bremen; Alemania
Fil: Stishenko, P. V.. Cardiff University; Reino Unido
Fil: Vuong, V. Q.. Karlsruhe Institute of Technology; Alemania
Fil: Aradi, B.. Universitat Bremen; Alemania
Materia: DFTB+
CHEMICAL CALCULATIONS
ELECTRONIC STRUCTURE
QUANTUM DYNAMICS
Nivel de accesibilidad: acceso abierto
Condiciones de uso: https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
Institución: Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador: oai:ri.conicet.gov.ar:11336/276601

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network_name_str	CONICET Digital (CONICET)
spelling	Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical SimulationsHourahine, B.Berdakin, MatiasBich, J. A.Bonafé, F. P.Camacho, C.Cui, Q.Deshaye, M. Y.Díaz Mirón, G.Ehlert, S.Elstner, M.Frauenheim, T.Goldman, N.González León, R. A.van der Heide, T.Irle, S.Kowalczyk, T.Kubař, T.Lee, I. S.Lien Medrano, C. R.Maryewski, A.Melson, T.Min, S. K.Niehaus, T.Niklasson, A. M. N.Pecchia, A.Reuter, K.Sanchez, Cristian GabrielScheurer, C.Sentef, M. A.Stishenko, P. V.Vuong, V. Q.Aradi, B.DFTB+CHEMICAL CALCULATIONSELECTRONIC STRUCTUREQUANTUM DYNAMICShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1DFTB+ is a flexible, open-source software package developed by its community, designed for fast and efficient atomistic quantum mechanical simulations. It employs various methods that approximate density functional theory (DFT), such as density functional-based tight binding (DFTB) and the extended tight binding (xTB) approach allowing simulations of large systems over extended time scales with reasonable accuracy, while being significantly faster than traditional ab initio methods. In recent years, several new extensions of the DFTB method have been developed and implemented in the DFTB+ program package in order to improve the accuracy and generality of the available simulation results. In this paper, we review those enhancements, show several use case examples and discuss the strengths and limitations of its features.Fil: Hourahine, B.. University of Strathclyde; Reino UnidoFil: Berdakin, Matias. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Bich, J. A.. Universitat Bremen; AlemaniaFil: Bonafé, F. P.. Max-planck-institut Für Struktur Und Dynamik Der Materie.; AlemaniaFil: Camacho, C.. Universitat Bremen; AlemaniaFil: Cui, Q.. Boston University; Estados UnidosFil: Deshaye, M. Y.. Western Washington University.; Estados UnidosFil: Díaz Mirón, G.. The Abdus Salam International Centre for Theoretical Physics; ItaliaFil: Ehlert, S.. No especifíca;Fil: Elstner, M.. Karlsruhe Institute of Technology; AlemaniaFil: Frauenheim, T.. Universitat Bremen; AlemaniaFil: Goldman, N.. University of California; Estados UnidosFil: González León, R. A.. Universidad de Costa Rica; Costa RicaFil: van der Heide, T.. University of California; Estados UnidosFil: Irle, S.. Oak Ridge National Laboratory; Estados UnidosFil: Kowalczyk, T.. Western Washington University.; Estados UnidosFil: Kubař, T.. Karlsruhe Institute of Technology; AlemaniaFil: Lee, I. S.. No especifíca;Fil: Lien Medrano, C. R.. Universitat Bremen; AlemaniaFil: Maryewski, A.. Karlsruhe Institute of Technology; AlemaniaFil: Melson, T.. No especifíca;Fil: Min, S. K.. No especifíca;Fil: Niehaus, T.. Universite Lyon 2; FranciaFil: Niklasson, A. M. N.. Los Alamos National High Magnetic Field Laboratory; Estados UnidosFil: Pecchia, A.. Institute for the Study of Nanostructured Materials; ItaliaFil: Reuter, K.. Fritz Haber Institute; AlemaniaFil: 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: Scheurer, C.. Fritz Haber Institute; AlemaniaFil: Sentef, M. A.. Universitat Bremen; AlemaniaFil: Stishenko, P. V.. Cardiff University; Reino UnidoFil: Vuong, V. Q.. Karlsruhe Institute of Technology; AlemaniaFil: Aradi, B.. Universitat Bremen; AlemaniaAmerican Chemical Society2025-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/276601Hourahine, B.; Berdakin, Matias; Bich, J. A.; Bonafé, F. P.; Camacho, C.; et al.; Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations; American Chemical Society; Journal of Physical Chemistry A; 129; 24; 6-2025; 5373-53901089-5639CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpca.5c01146info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpca.5c01146info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-12-23T13:12:08Zoai:ri.conicet.gov.ar:11336/276601instacron: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:34982025-12-23 13:12:09.101CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv	Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations
title	Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations
spellingShingle	Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations Hourahine, B. DFTB+ CHEMICAL CALCULATIONS ELECTRONIC STRUCTURE QUANTUM DYNAMICS
title_short	Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations
title_full	Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations
title_fullStr	Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations
title_full_unstemmed	Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations
title_sort	Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations
dc.creator.none.fl_str_mv	Hourahine, B. Berdakin, Matias Bich, J. A. Bonafé, F. P. Camacho, C. Cui, Q. Deshaye, M. Y. Díaz Mirón, G. Ehlert, S. Elstner, M. Frauenheim, T. Goldman, N. González León, R. A. van der Heide, T. Irle, S. Kowalczyk, T. Kubař, T. Lee, I. S. Lien Medrano, C. R. Maryewski, A. Melson, T. Min, S. K. Niehaus, T. Niklasson, A. M. N. Pecchia, A. Reuter, K. Sanchez, Cristian Gabriel Scheurer, C. Sentef, M. A. Stishenko, P. V. Vuong, V. Q. Aradi, B.
author	Hourahine, B.
author_facet	Hourahine, B. Berdakin, Matias Bich, J. A. Bonafé, F. P. Camacho, C. Cui, Q. Deshaye, M. Y. Díaz Mirón, G. Ehlert, S. Elstner, M. Frauenheim, T. Goldman, N. González León, R. A. van der Heide, T. Irle, S. Kowalczyk, T. Kubař, T. Lee, I. S. Lien Medrano, C. R. Maryewski, A. Melson, T. Min, S. K. Niehaus, T. Niklasson, A. M. N. Pecchia, A. Reuter, K. Sanchez, Cristian Gabriel Scheurer, C. Sentef, M. A. Stishenko, P. V. Vuong, V. Q. Aradi, B.
author_role	author
author2	Berdakin, Matias Bich, J. A. Bonafé, F. P. Camacho, C. Cui, Q. Deshaye, M. Y. Díaz Mirón, G. Ehlert, S. Elstner, M. Frauenheim, T. Goldman, N. González León, R. A. van der Heide, T. Irle, S. Kowalczyk, T. Kubař, T. Lee, I. S. Lien Medrano, C. R. Maryewski, A. Melson, T. Min, S. K. Niehaus, T. Niklasson, A. M. N. Pecchia, A. Reuter, K. Sanchez, Cristian Gabriel Scheurer, C. Sentef, M. A. Stishenko, P. V. Vuong, V. Q. Aradi, B.
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
dc.subject.none.fl_str_mv	DFTB+ CHEMICAL CALCULATIONS ELECTRONIC STRUCTURE QUANTUM DYNAMICS
topic	DFTB+ CHEMICAL CALCULATIONS ELECTRONIC STRUCTURE QUANTUM DYNAMICS
purl_subject.fl_str_mv	https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv	DFTB+ is a flexible, open-source software package developed by its community, designed for fast and efficient atomistic quantum mechanical simulations. It employs various methods that approximate density functional theory (DFT), such as density functional-based tight binding (DFTB) and the extended tight binding (xTB) approach allowing simulations of large systems over extended time scales with reasonable accuracy, while being significantly faster than traditional ab initio methods. In recent years, several new extensions of the DFTB method have been developed and implemented in the DFTB+ program package in order to improve the accuracy and generality of the available simulation results. In this paper, we review those enhancements, show several use case examples and discuss the strengths and limitations of its features. Fil: Hourahine, B.. University of Strathclyde; Reino Unido Fil: Berdakin, Matias. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina Fil: Bich, J. A.. Universitat Bremen; Alemania Fil: Bonafé, F. P.. Max-planck-institut Für Struktur Und Dynamik Der Materie.; Alemania Fil: Camacho, C.. Universitat Bremen; Alemania Fil: Cui, Q.. Boston University; Estados Unidos Fil: Deshaye, M. Y.. Western Washington University.; Estados Unidos Fil: Díaz Mirón, G.. The Abdus Salam International Centre for Theoretical Physics; Italia Fil: Ehlert, S.. No especifíca; Fil: Elstner, M.. Karlsruhe Institute of Technology; Alemania Fil: Frauenheim, T.. Universitat Bremen; Alemania Fil: Goldman, N.. University of California; Estados Unidos Fil: González León, R. A.. Universidad de Costa Rica; Costa Rica Fil: van der Heide, T.. University of California; Estados Unidos Fil: Irle, S.. Oak Ridge National Laboratory; Estados Unidos Fil: Kowalczyk, T.. Western Washington University.; Estados Unidos Fil: Kubař, T.. Karlsruhe Institute of Technology; Alemania Fil: Lee, I. S.. No especifíca; Fil: Lien Medrano, C. R.. Universitat Bremen; Alemania Fil: Maryewski, A.. Karlsruhe Institute of Technology; Alemania Fil: Melson, T.. No especifíca; Fil: Min, S. K.. No especifíca; Fil: Niehaus, T.. Universite Lyon 2; Francia Fil: Niklasson, A. M. N.. Los Alamos National High Magnetic Field Laboratory; Estados Unidos Fil: Pecchia, A.. Institute for the Study of Nanostructured Materials; Italia Fil: Reuter, K.. Fritz Haber Institute; Alemania 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: Scheurer, C.. Fritz Haber Institute; Alemania Fil: Sentef, M. A.. Universitat Bremen; Alemania Fil: Stishenko, P. V.. Cardiff University; Reino Unido Fil: Vuong, V. Q.. Karlsruhe Institute of Technology; Alemania Fil: Aradi, B.. Universitat Bremen; Alemania
description	DFTB+ is a flexible, open-source software package developed by its community, designed for fast and efficient atomistic quantum mechanical simulations. It employs various methods that approximate density functional theory (DFT), such as density functional-based tight binding (DFTB) and the extended tight binding (xTB) approach allowing simulations of large systems over extended time scales with reasonable accuracy, while being significantly faster than traditional ab initio methods. In recent years, several new extensions of the DFTB method have been developed and implemented in the DFTB+ program package in order to improve the accuracy and generality of the available simulation results. In this paper, we review those enhancements, show several use case examples and discuss the strengths and limitations of its features.
publishDate	2025
dc.date.none.fl_str_mv	2025-06
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/11336/276601 Hourahine, B.; Berdakin, Matias; Bich, J. A.; Bonafé, F. P.; Camacho, C.; et al.; Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations; American Chemical Society; Journal of Physical Chemistry A; 129; 24; 6-2025; 5373-5390 1089-5639 CONICET Digital CONICET
url	http://hdl.handle.net/11336/276601
identifier_str_mv	Hourahine, B.; Berdakin, Matias; Bich, J. A.; Bonafé, F. P.; Camacho, C.; et al.; Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations; American Chemical Society; Journal of Physical Chemistry A; 129; 24; 6-2025; 5373-5390 1089-5639 CONICET Digital CONICET
dc.language.none.fl_str_mv	eng
language	eng
dc.relation.none.fl_str_mv	info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpca.5c01146 info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpca.5c01146
dc.rights.none.fl_str_mv	info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/2.5/ar/
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rights_invalid_str_mv	https://creativecommons.org/licenses/by/2.5/ar/
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dc.publisher.none.fl_str_mv	American Chemical Society
publisher.none.fl_str_mv	American Chemical Society
dc.source.none.fl_str_mv	reponame:CONICET Digital (CONICET) instname:Consejo Nacional de Investigaciones Científicas y Técnicas
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repository.mail.fl_str_mv	dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations

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