Recent developments in DFTB+ : a software package for efficient atomistic quantum mechanical simulations

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Hourahine, B. and Berdakin, M. and Bich, J. A. and Bonafé, F. P. and Camacho, C. and Cui, Q. and Deshaye, M. Y. and Díaz Mirón, G. and Ehlert, S. and Elstner, M. and Frauenheim, T. and Goldman, N. and González León, R. A. and van der Heide, T. and Irle, S. and Kowalczyk, T. and Kubař, T. and Lee, I. S. and Lien-Medrano, C. R. and Maryewski, A. and Melson, T. and Min, S. K. and Niehaus, T. and Niklasson, A. M. N. and Pecchia, A. and Reuter, K. and Sánchez, C. G. and Scheurer, C. and Sentef, M. A. and Stishenko, P. V. and Vuong, V. Q. and Aradi, B. (2025) Recent developments in DFTB+ : a software package for efficient atomistic quantum mechanical simulations. Journal of Physical Chemistry A, 129 (24). pp. 5373-5390. ISSN 1089-5639 (https://doi.org/10.1021/acs.jpca.5c01146)

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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.

ORCID iDs

Hourahine, B. ORCID logoORCID: https://orcid.org/0000-0002-7667-7101, 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., Maryewski, A., Melson, T., Min, S. K., Niehaus, T., Niklasson, A. M. N., Pecchia, A., Reuter, K., Sánchez, C. G., Scheurer, C., Sentef, M. A., Stishenko, P. V., Vuong, V. Q. and Aradi, B.;
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