DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

B. Hourahine; B. Aradi; V. Blum; F. Bonafé; A. Buccheri; C. Camacho; C. Cevallos; M. Y. Deshaye; T. Dumitric; A. Dominguez; S. Ehlert; M. Elstner; T. Van Der Heide; J. Hermann; S. Irle; J. J. Kranz; C. Köhler; T. Kowalczyk; T. Kubař; I. S. Lee; V. Lutsker; R. J. Maurer; S. K. Min; I. Mitchell; C. Negre; T. A. Niehaus; A. M.N. Niklasson; A. J. Page; A. Pecchia; G. Penazzi; M. P. Persson; J. Å&tild;ezáč; C. G. Sánchez; M. Sternberg; M. Stöhr; F. Stuckenberg; A. Tkatchenko; V. W.Z. Yu; T. Frauenheim

doi:10.1063/1.5143190

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

B. Hourahine, B. Aradi, V. Blum, F. Bonafé, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitric, A. Dominguez, S. Ehlert, M. Elstner, T. Van Der Heide, J. Hermann, S. Irle, J. J. Kranz, C. Köhler, T. Kowalczyk, T. Kubař, I. S. LeeV. Lutsker, R. J. Maurer, S. K. Min, I. Mitchell, C. Negre, T. A. Niehaus, A. M.N. Niklasson, A. J. Page, A. Pecchia, G. Penazzi, M. P. Persson, J. Å&tild;ezáč, C. G. Sánchez, M. Sternberg, M. Stöhr, F. Stuckenberg, A. Tkatchenko, V. W.Z. Yu, T. Frauenheim

Computational Chemistry and Nanomaterial

Research output: Contribution to journal › Article › peer-review

692 Scopus citations

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.

Original language	English
Article number	124101
Journal	Journal of Chemical Physics
Volume	152
Issue number	12
DOIs	https://doi.org/10.1063/1.5143190
State	Published - Mar 31 2020

Funding

The authors, especially B. Hourahine and B. Aradi, are thankful to Gotthard Seifert for his suggestions and insights into density functional tight binding throughout the development of the DFTB+ code. B. Hourahine acknowledges the EPSRC (Grant No. EP/P015719/1) for financial support. B. Aradi and T. Frauenheim acknowledge the research training group DFG-RTG 2247 (QM3). A. Buccheri acknowledges the EPSRC (Grant No. EP/P022308/1). C. Camacho acknowledges financial support from the Vice-Rectory for research of the University of Costa Rica (Grant No. 115-B9-461) and the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory (ORNL), which is managed by UT-Battelle, LLC, for DOE under Contract No. DE-AC05-00OR22725. S. Irle acknowledges support from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, Geoscience Program. M. Y. Deshaye and T. Kowalczyk acknowledge support from a National Science Foundation RUI Award (No. CHE-1664674) and a CAREER Award (No. DMR-1848067). T. Kowalczyk is a Cottrell Scholar of the Research Corporation for Science Advancement. T. Dumitrică was supported by the National Science Foundation (Grant No. CMMI-1332228). R. J. Maurer acknowledges support via a UKRI Future Leaders Fellowship (Grant No. MR/S016023/1). A. M. N. Niklasson and C. Negre acknowledge support from the U.S. Department of Energy Office of Basic Energy Sciences (Grant No. FWP LANLE8AN); the U.S. Department of Energy through the Los Alamos National Laboratory; and the Exascale Computing Project (No. 17-SC-20-SC), a collaborative effort of the U.S. Department of Energy, Office of Science and the National Nuclear Security Administration. T. A. Niehaus would like to thank the Laboratoire d’Excellence iMUST for financial support. M. Stöhr acknowledges financial support from the Fonds National de la Recherche, Luxembourg (AFR Ph.D. Grant No. CNDTEC). A. Tkatchenko was supported by the European Research Council (ERC-CoG BeStMo). V. W.-z. Yu was supported by the National Science Foundation (NSF) under Grant No. 1450280 and a fellowship from the Molecular Sciences Software Institute under NSF Grant No. 1547580.

Funders	Funder number
AFR
ERC-CoG BeStMo	1450280
Molecular Sciences Software Institute	1547580
U.S. Department of Energy Office of Basic Energy Sciences	FWP LANLE8AN
National Science Foundation	1848067, CHE-1664674, CMMI-1332228, 1664674, DMR-1848067
U.S. Department of Energy	DE-AC05-00OR22725
Office of Science
Basic Energy Sciences
National Nuclear Security Administration
Oak Ridge National Laboratory
Los Alamos National Laboratory	17-SC-20-SC
Horizon 2020 Framework Programme	725291
UK Research and Innovation	MR/S016023/1
Engineering and Physical Sciences Research Council	EP/P022308/1, EP/P015719/1
European Research Council
Fonds National de la Recherche Luxembourg
Universidad de Costa Rica	115-B9-461

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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., Kubař, T., ... Frauenheim, T. (2020). DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. Journal of Chemical Physics, 152(12), Article 124101. https://doi.org/10.1063/1.5143190

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title = "DFTB+, a software package for efficient approximate density functional theory based atomistic simulations",

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.",

author = "B. Hourahine and B. Aradi and V. Blum and F. Bonaf{\'e} and A. Buccheri and C. Camacho and C. Cevallos and Deshaye, {M. Y.} and T. Dumitric and A. Dominguez and S. Ehlert and M. Elstner and {Van Der Heide}, T. and J. Hermann and S. Irle and Kranz, {J. J.} and C. K{\"o}hler and T. Kowalczyk and T. Kuba{\v r} and Lee, {I. S.} and V. Lutsker and Maurer, {R. J.} and Min, {S. K.} and I. Mitchell and C. Negre and Niehaus, {T. A.} and Niklasson, {A. M.N.} and Page, {A. J.} and A. Pecchia and G. Penazzi and Persson, {M. P.} and J. {\AA}&tild;ez{\'a}{\v c} and S{\'a}nchez, {C. G.} and M. Sternberg and M. St{\"o}hr and F. Stuckenberg and A. Tkatchenko and Yu, {V. W.Z.} and T. Frauenheim",

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doi = "10.1063/1.5143190",

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Hourahine, B, Aradi, B, Blum, V, Bonafé, F, Buccheri, A, Camacho, C, Cevallos, C, Deshaye, MY, Dumitric, T, Dominguez, A, Ehlert, S, Elstner, M, Van Der Heide, T, Hermann, J, Irle, S, Kranz, JJ, Köhler, C, Kowalczyk, T, Kubař, T, Lee, IS, Lutsker, V, Maurer, RJ, Min, SK, Mitchell, I, Negre, C, Niehaus, TA, Niklasson, AMN, Page, AJ, Pecchia, A, Penazzi, G, Persson, MP, Å&tild;ezáč, J, Sánchez, CG, Sternberg, M, Stöhr, M, Stuckenberg, F, Tkatchenko, A, Yu, VWZ & Frauenheim, T 2020, 'DFTB+, a software package for efficient approximate density functional theory based atomistic simulations', Journal of Chemical Physics, vol. 152, no. 12, 124101. https://doi.org/10.1063/1.5143190

TY - JOUR

T1 - DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

AU - Hourahine, B.

AU - Aradi, B.

AU - Blum, V.

AU - Bonafé, F.

AU - Buccheri, A.

AU - Camacho, C.

AU - Cevallos, C.

AU - Deshaye, M. Y.

AU - Dumitric, T.

AU - Dominguez, A.

AU - Ehlert, S.

AU - Elstner, M.

AU - Van Der Heide, T.

AU - Hermann, J.

AU - Irle, S.

AU - Kranz, J. J.

AU - Köhler, C.

AU - Kowalczyk, T.

AU - Kubař, T.

AU - Lee, I. S.

AU - Lutsker, V.

AU - Maurer, R. J.

AU - Min, S. K.

AU - Mitchell, I.

AU - Negre, C.

AU - Niehaus, T. A.

AU - Niklasson, A. M.N.

AU - Page, A. J.

AU - Pecchia, A.

AU - Penazzi, G.

AU - Persson, M. P.

AU - Å&tild;ezáč, J.

AU - Sánchez, C. G.

AU - Sternberg, M.

AU - Stöhr, M.

AU - Stuckenberg, F.

AU - Tkatchenko, A.

AU - Yu, V. W.Z.

AU - Frauenheim, T.

PY - 2020/3/31

Y1 - 2020/3/31

N2 - 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.

AB - 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.

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U2 - 10.1063/1.5143190

DO - 10.1063/1.5143190

M3 - Article

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SN - 0021-9606

VL - 152

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 12

M1 - 124101

ER -

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

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