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

B. Hourahine; M. Berdakin; J. A. Bich; F. P. Bonafé; C. Camacho; Q. Cui; M. Y. Deshaye; G. Díaz Mirón; S. Ehlert; M. Elstner; T. Frauenheim; N. Goldman; R. A. González León; T. van der Heide; S. Irle; T. Kowalczyk; T. Kubař; I. S. Lee; C. R. Lien-Medrano; A. Maryewski; T. Melson; S. K. Min; T. Niehaus; A. M.N. Niklasson; A. Pecchia; K. Reuter; C. G. Sánchez; C. Scheurer; M. A. Sentef; P. V. Stishenko; V. Q. Vuong; B. Aradi

doi:10.1021/acs.jpca.5c01146

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

B. Hourahine
, M. Berdakin
, J. A. Bich
, F. P. Bonafé
, C. Camacho
, Q. Cui
, M. Y. Deshaye
, G. Díaz Mirón
, S. Ehlert
, M. Elstner
, T. Frauenheim
, N. Goldman
, R. A. González León
, T. van der Heide
, S. Irle
, T. Kowalczyk
, T. Kubař
, I. S. Lee
, C. R. Lien-Medrano
, A. Maryewski

T. Melson, S. K. Min, T. Niehaus, A. M.N. Niklasson, A. Pecchia, K. Reuter, C. G. Sánchez, C. Scheurer, M. A. Sentef, P. V. Stishenko, V. Q. Vuong, B. Aradi

Computational Chemistry and Nanomaterial

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

3 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	5373-5390
Number of pages	18
Journal	Journal of Physical Chemistry A
Volume	129
Issue number	24
DOIs	https://doi.org/10.1021/acs.jpca.5c01146
State	Published - Jun 19 2025

Funding

Caterina Cevallos, Eric Merlin Elvers and Miguel Steiner are acknowledged for minor code contributions. T. v. d. Heide acknowledges financial support from the German Research Foundation (DFG) through Grant No. FR2833/76-1. C. R. Lien-Medrano acknowledges financial support from the German Research Foundation (DFG) through Grant No. FR2833/82-1. M. A. Sentef was funded by the European Union (ERC, CAVMAT, project no. 101124492). M. Berdakin acknowledges financial support from Consejo Nacional de Investigaciones Científcas y Técnicas (CONICET, PIBA 2872021010 0973CO), and Secretaría de Ciencia y Tecnología (SECyT-UNC) through Grant No. SECyT-33820230100101CB. Q. Cui acknowledges grant R35-GM141930 from the National Institutes of Health. T. Kowalczyk acknowledges support from NSF grant CHE-1664674 and from the Camille and Henry Dreyfus Foundation through a Henry Dreyfus Teacher-Scholar Award (Grant No. TH-23-014). A. M. N. Niklasson acknowledges support by the U.S. Department of Energy Office of Basic Energy Sciences (FWP LANLE8AN) and by the Los Alamos National Laboratory operated by Triad National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy Contract No. 892333218NCA000001. T. A. Niehaus thanks GENCI for computational resources under projects DARI A0150810637 and A0130810637. N. Goldman acknowledges that this work was partially performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. P. V. Stishenko acknowledges funding by the UKRI Future Leaders Fellowship program (MR/T018372/1).

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Hourahine, B., Berdakin, M., 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., ... Aradi, B. (2025). Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations. Journal of Physical Chemistry A, 129(24), 5373-5390. https://doi.org/10.1021/acs.jpca.5c01146

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

abstract = "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.",

author = "B. Hourahine and M. Berdakin and Bich, \{J. A.\} and Bonaf{\'e}, \{F. P.\} and C. Camacho and Q. Cui and Deshaye, \{M. Y.\} and \{D{\'i}az Mir{\'o}n\}, G. and S. Ehlert and M. Elstner and T. Frauenheim and N. Goldman and \{Gonz{\'a}lez Le{\'o}n\}, \{R. A.\} and \{van der Heide\}, T. and S. Irle and T. Kowalczyk and T. Kuba{\v r} and Lee, \{I. S.\} and Lien-Medrano, \{C. R.\} and A. Maryewski and T. Melson and Min, \{S. K.\} and T. Niehaus and Niklasson, \{A. M.N.\} and A. Pecchia and K. Reuter and S{\'a}nchez, \{C. G.\} and C. Scheurer and Sentef, \{M. A.\} and Stishenko, \{P. V.\} and Vuong, \{V. Q.\} and B. Aradi",

note = "Publisher Copyright: {\textcopyright} 2025 The Authors. Published by American Chemical Society.",

year = "2025",

month = jun,

day = "19",

doi = "10.1021/acs.jpca.5c01146",

language = "English",

volume = "129",

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Hourahine, B, Berdakin, M, Bich, JA, Bonafé, FP, Camacho, C, Cui, Q, Deshaye, MY, Díaz Mirón, G, Ehlert, S, Elstner, M, Frauenheim, T, Goldman, N, González León, RA, van der Heide, T, Irle, S, Kowalczyk, T, Kubař, T, Lee, IS, Lien-Medrano, CR, Maryewski, A, Melson, T, Min, SK, Niehaus, T, Niklasson, AMN, Pecchia, A, Reuter, K, Sánchez, CG, Scheurer, C, Sentef, MA, Stishenko, PV, Vuong, VQ & Aradi, B 2025, 'Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations', Journal of Physical Chemistry A, vol. 129, no. 24, pp. 5373-5390. https://doi.org/10.1021/acs.jpca.5c01146

TY - JOUR

T1 - Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations

AU - Hourahine, B.

AU - Berdakin, M.

AU - Bich, J. A.

AU - Bonafé, F. P.

AU - Camacho, C.

AU - Cui, Q.

AU - Deshaye, M. Y.

AU - Díaz Mirón, G.

AU - Ehlert, S.

AU - Elstner, M.

AU - Frauenheim, T.

AU - Goldman, N.

AU - González León, R. A.

AU - van der Heide, T.

AU - Irle, S.

AU - Kowalczyk, T.

AU - Kubař, T.

AU - Lee, I. S.

AU - Lien-Medrano, C. R.

AU - Maryewski, A.

AU - Melson, T.

AU - Min, S. K.

AU - Niehaus, T.

AU - Niklasson, A. M.N.

AU - Pecchia, A.

AU - Reuter, K.

AU - Sánchez, C. G.

AU - Scheurer, C.

AU - Sentef, M. A.

AU - Stishenko, P. V.

AU - Vuong, V. Q.

AU - Aradi, B.

PY - 2025/6/19

Y1 - 2025/6/19

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/105007608312

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DO - 10.1021/acs.jpca.5c01146

M3 - Article

C2 - 40479742

AN - SCOPUS:105007608312

SN - 1089-5639

VL - 129

SP - 5373

EP - 5390

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 24

ER -

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

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