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

Alex Buccheri; Ben Hourahine; Balint Aradi; Volker Blum; Franco Bonafé; Cristopher Camacho; Caterina Cevallos; Megan Deshaye; Traian Dumitrica; Adriel García; Sebastian Ehlert; Marcus Elstner; Tammo van der Heide; Jan Hermann; Stephan Irle; Julian Kranz; Christof Köhler; Tim Kowalczyk; Tomas Kubar; In Seong Lee; Vitalij Lutsker; Reinhard Maurer; Seung Min; Izaac Mitchell; Christian Negre; Thomas Niehaus; Anders Niklasson; Alister Page; Alessandro Pecchia; Gabriele Penazzi; Martin Persson; Jan Rezac; Cristian Sanchez; M Sternberg; Martin Stöhr; Frank Stuckenberg; Alexandre Tkatchenko; Wenzhe Yu; Thomas Frauenheim

doi:10.1063/1.5143190

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

Alex Buccheri, Ben Hourahine^*, Balint Aradi^*, Volker Blum, Franco Bonafé, Cristopher Camacho, Caterina Cevallos, Megan Deshaye, Traian Dumitrica, Adriel García, Sebastian Ehlert, Marcus Elstner, Tammo van der Heide, Jan Hermann, Stephan Irle, Julian Kranz, Christof Köhler, Tim Kowalczyk, Tomas Kubar, In Seong LeeVitalij Lutsker, Reinhard Maurer, Seung Min, Izaac Mitchell, Christian Negre, Thomas Niehaus, Anders Niklasson, Alister Page, Alessandro Pecchia, Gabriele Penazzi, Martin Persson, Jan Rezac, Cristian Sanchez, M Sternberg, Martin Stöhr, Frank Stuckenberg, Alexandre Tkatchenko, Wenzhe Yu, Thomas Frauenheim

^*Corresponding author for this work

School of Chemistry

Research output: Contribution to journal › Special issue (Academic Journal) › peer-review

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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	152
Pages (from-to)	124101
Number of pages	19
Journal	Journal of Chemical Physics
Volume	152
Issue number	12
DOIs	https://doi.org/10.1063/1.5143190
Publication status	Published - 23 Mar 2020

Keywords

Tight-binding model
Computer software
Electronic Structure
Quantum mechanical calculations
Atomistic simulations

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Buccheri, A., Hourahine, B., Aradi, B., Blum, V., Bonafé, F., Camacho, C., Cevallos, C., Deshaye, M., Dumitrica, T., García, A., Ehlert, S., Elstner, M., van der Heide, T., Hermann, J., Irle, S., Kranz, J., Köhler, C., Kowalczyk, T., Kubar, T., ... Frauenheim, T. (2020). DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. Journal of Chemical Physics, 152(12), 124101. Article 152. https://doi.org/10.1063/1.5143190

@article{3734b13bf10a4aee9b1b51c5961ce362,

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{\textquoteright}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.",

keywords = "Tight-binding model, Computer software, Electronic Structure, Quantum mechanical calculations, Atomistic simulations",

author = "Alex Buccheri and Ben Hourahine and Balint Aradi and Volker Blum and Franco Bonaf{\'e} and Cristopher Camacho and Caterina Cevallos and Megan Deshaye and Traian Dumitrica and Adriel Garc{\'i}a and Sebastian Ehlert and Marcus Elstner and {van der Heide}, Tammo and Jan Hermann and Stephan Irle and Julian Kranz and Christof K{\"o}hler and Tim Kowalczyk and Tomas Kubar and {Seong Lee}, In and Vitalij Lutsker and Reinhard Maurer and Seung Min and Izaac Mitchell and Christian Negre and Thomas Niehaus and Anders Niklasson and Alister Page and Alessandro Pecchia and Gabriele Penazzi and Martin Persson and Jan Rezac and Cristian Sanchez and M Sternberg and Martin St{\"o}hr and Frank Stuckenberg and Alexandre Tkatchenko and Wenzhe Yu and Thomas Frauenheim",

year = "2020",

month = mar,

day = "23",

doi = "10.1063/1.5143190",

language = "English",

volume = "152",

pages = "124101",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics (AIP)",

number = "12",

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Buccheri, A, Hourahine, B, Aradi, B, Blum, V, Bonafé, F, Camacho, C, Cevallos, C, Deshaye, M, Dumitrica, T, García, A, Ehlert, S, Elstner, M, van der Heide, T, Hermann, J, Irle, S, Kranz, J, Köhler, C, Kowalczyk, T, Kubar, T, Seong Lee, I, Lutsker, V, Maurer, R, Min, S, Mitchell, I, Negre, C, Niehaus, T, Niklasson, A, Page, A, Pecchia, A, Penazzi, G, Persson, M, Rezac, J, Sanchez, C, Sternberg, M, Stöhr, M, Stuckenberg, F, Tkatchenko, A, Yu, W & Frauenheim, T 2020, 'DFTB+, a software package for efficient approximate density functional theory based atomistic simulations', Journal of Chemical Physics, vol. 152, no. 12, 152, pp. 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 - Buccheri, Alex

AU - Hourahine, Ben

AU - Aradi, Balint

AU - Blum, Volker

AU - Bonafé, Franco

AU - Camacho, Cristopher

AU - Cevallos, Caterina

AU - Deshaye, Megan

AU - Dumitrica, Traian

AU - García, Adriel

AU - Ehlert, Sebastian

AU - Elstner, Marcus

AU - van der Heide, Tammo

AU - Hermann, Jan

AU - Irle, Stephan

AU - Kranz, Julian

AU - Köhler, Christof

AU - Kowalczyk, Tim

AU - Kubar, Tomas

AU - Seong Lee, In

AU - Lutsker, Vitalij

AU - Maurer, Reinhard

AU - Min, Seung

AU - Mitchell, Izaac

AU - Negre, Christian

AU - Niehaus, Thomas

AU - Niklasson, Anders

AU - Page, Alister

AU - Pecchia, Alessandro

AU - Penazzi, Gabriele

AU - Persson, Martin

AU - Rezac, Jan

AU - Sanchez, Cristian

AU - Sternberg, M

AU - Stöhr, Martin

AU - Stuckenberg, Frank

AU - Tkatchenko, Alexandre

AU - Yu, Wenzhe

AU - Frauenheim, Thomas

PY - 2020/3/23

Y1 - 2020/3/23

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.

KW - Tight-binding model

KW - Computer software

KW - Electronic Structure

KW - Quantum mechanical calculations

KW - Atomistic simulations

U2 - 10.1063/1.5143190

DO - 10.1063/1.5143190

M3 - Special issue (Academic Journal)

C2 - 32241125

SN - 0021-9606

VL - 152

SP - 124101

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 12

M1 - 152

ER -

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

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