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

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., 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. 2025. Recent developments in DFTB+, a software package for efficient atomistic quantum mechanical simulations. The Journal of Physical Chemistry A 129 (24) , pp. 5373-5390. 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.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Schools > Chemistry Research Institutes & Centres > Cardiff Catalysis Institute (CCI)
Additional Information:	License information from Publisher: LICENSE 1: URL: https://creativecommons.org/licenses/by/4.0/, Start Date: 2025-06-06
Publisher:	American Chemical Society
ISSN:	1089-5639
Date of First Compliant Deposit:	19 June 2025
Date of Acceptance:	22 May 2025
Last Modified:	19 Jun 2025 13:39
URI:	https://orca.cardiff.ac.uk/id/eprint/179206

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