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

B Hourahine and M Berdakin and JA Bich and FP Bonafé and C Camacho and Q Cui and MY Deshaye and GD Mirón and S Ehlert and M Elstner and T Frauenheim and N Goldman and RAG León and T van der Heide and S Irle and T Kowalczyk and T Kubar and IS Lee and CR Lien-Medrano and A Maryewski and T Melson and SK Min and T Niehaus and AMN Niklasson and A Pecchia and K Reuter and CG Sánchez and C Scheurer and MA Sentef and PV Stishenko and VQ Vuong and B Aradi, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 5373-5390 (2025).

DOI: 10.1021/acs.jpca.5c01146

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.

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